data_51404 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51404 _Entry.Title ; Backbone chemical shifts of PR8 NS1 W187A effector domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-19 _Entry.Accession_date 2022-04-19 _Entry.Last_release_date 2022-04-19 _Entry.Original_release_date 2022-04-19 _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 'Effector domain of nonstructural protein 1 of influenza A virus (strain A/Puerto Rico/8/ 1934 (H1N1))' _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 Iktae Kim . . . 0000-0003-2197-3605 51404 2 Jae-Hyun Cho . . . 0000-0002-6190-6151 51404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 373 51404 '15N chemical shifts' 119 51404 '1H chemical shifts' 473 51404 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-02-20 . original BMRB . 51404 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51403 'Backbone chemical shifts of VN NS1 W182A effector domain' 51404 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51404 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36182933 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Energy landscape reshaped by strain-specific mutations underlies epistasis in NS1 evolution of influenza A virus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5775 _Citation.Page_last 5775 _Citation.Year 2022 _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 Iktae Kim I. . . . 51404 1 2 Alyssa Dubrow A. . . . 51404 1 3 Bryan Zuniga B. . . . 51404 1 4 Baoyu Zhao B. . . . 51404 1 5 Noah Sherer N. . . . 51404 1 6 Abhishek Bastiray A. . . . 51404 1 7 Pingwei Li P. . . . 51404 1 8 Jae-Hyun Cho J. H. . . 51404 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51404 _Assembly.ID 1 _Assembly.Name 'PR8 NS1 effector domain monomer' _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 'NS1 effector domain' 1 $entity_1 . . yes native no no . . . 51404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51404 _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 ; TMASVPASRYLTDMTLEEMS RDWSMLIPKQKVAGPLCIRM DQAIMDKNIILKANFSVIFD RLETLILLRAFTEEGAIVGE ISPLPSLPGHTAEDVKNAVG VLIGGLEANDNTVRVSETLQ RFAWRSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 80,T _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 127 _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 80 THR . 51404 1 2 81 MET . 51404 1 3 82 ALA . 51404 1 4 83 SER . 51404 1 5 84 VAL . 51404 1 6 85 PRO . 51404 1 7 86 ALA . 51404 1 8 87 SER . 51404 1 9 88 ARG . 51404 1 10 89 TYR . 51404 1 11 90 LEU . 51404 1 12 91 THR . 51404 1 13 92 ASP . 51404 1 14 93 MET . 51404 1 15 94 THR . 51404 1 16 95 LEU . 51404 1 17 96 GLU . 51404 1 18 97 GLU . 51404 1 19 98 MET . 51404 1 20 99 SER . 51404 1 21 100 ARG . 51404 1 22 101 ASP . 51404 1 23 102 TRP . 51404 1 24 103 SER . 51404 1 25 104 MET . 51404 1 26 105 LEU . 51404 1 27 106 ILE . 51404 1 28 107 PRO . 51404 1 29 108 LYS . 51404 1 30 109 GLN . 51404 1 31 110 LYS . 51404 1 32 111 VAL . 51404 1 33 112 ALA . 51404 1 34 113 GLY . 51404 1 35 114 PRO . 51404 1 36 115 LEU . 51404 1 37 116 CYS . 51404 1 38 117 ILE . 51404 1 39 118 ARG . 51404 1 40 119 MET . 51404 1 41 120 ASP . 51404 1 42 121 GLN . 51404 1 43 122 ALA . 51404 1 44 123 ILE . 51404 1 45 124 MET . 51404 1 46 125 ASP . 51404 1 47 126 LYS . 51404 1 48 127 ASN . 51404 1 49 128 ILE . 51404 1 50 129 ILE . 51404 1 51 130 LEU . 51404 1 52 131 LYS . 51404 1 53 132 ALA . 51404 1 54 133 ASN . 51404 1 55 134 PHE . 51404 1 56 135 SER . 51404 1 57 136 VAL . 51404 1 58 137 ILE . 51404 1 59 138 PHE . 51404 1 60 139 ASP . 51404 1 61 140 ARG . 51404 1 62 141 LEU . 51404 1 63 142 GLU . 51404 1 64 143 THR . 51404 1 65 144 LEU . 51404 1 66 145 ILE . 51404 1 67 146 LEU . 51404 1 68 147 LEU . 51404 1 69 148 ARG . 51404 1 70 149 ALA . 51404 1 71 150 PHE . 51404 1 72 151 THR . 51404 1 73 152 GLU . 51404 1 74 153 GLU . 51404 1 75 154 GLY . 51404 1 76 155 ALA . 51404 1 77 156 ILE . 51404 1 78 157 VAL . 51404 1 79 158 GLY . 51404 1 80 159 GLU . 51404 1 81 160 ILE . 51404 1 82 161 SER . 51404 1 83 162 PRO . 51404 1 84 163 LEU . 51404 1 85 164 PRO . 51404 1 86 165 SER . 51404 1 87 166 LEU . 51404 1 88 167 PRO . 51404 1 89 168 GLY . 51404 1 90 169 HIS . 51404 1 91 170 THR . 51404 1 92 171 ALA . 51404 1 93 172 GLU . 51404 1 94 173 ASP . 51404 1 95 174 VAL . 51404 1 96 175 LYS . 51404 1 97 176 ASN . 51404 1 98 177 ALA . 51404 1 99 178 VAL . 51404 1 100 179 GLY . 51404 1 101 180 VAL . 51404 1 102 181 LEU . 51404 1 103 182 ILE . 51404 1 104 183 GLY . 51404 1 105 184 GLY . 51404 1 106 185 LEU . 51404 1 107 186 GLU . 51404 1 108 187 ALA . 51404 1 109 188 ASN . 51404 1 110 189 ASP . 51404 1 111 190 ASN . 51404 1 112 191 THR . 51404 1 113 192 VAL . 51404 1 114 193 ARG . 51404 1 115 194 VAL . 51404 1 116 195 SER . 51404 1 117 196 GLU . 51404 1 118 197 THR . 51404 1 119 198 LEU . 51404 1 120 199 GLN . 51404 1 121 200 ARG . 51404 1 122 201 PHE . 51404 1 123 202 ALA . 51404 1 124 203 TRP . 51404 1 125 204 ARG . 51404 1 126 205 SER . 51404 1 127 206 SER . 51404 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 . THR 1 1 51404 1 . MET 2 2 51404 1 . ALA 3 3 51404 1 . SER 4 4 51404 1 . VAL 5 5 51404 1 . PRO 6 6 51404 1 . ALA 7 7 51404 1 . SER 8 8 51404 1 . ARG 9 9 51404 1 . TYR 10 10 51404 1 . LEU 11 11 51404 1 . THR 12 12 51404 1 . ASP 13 13 51404 1 . MET 14 14 51404 1 . THR 15 15 51404 1 . LEU 16 16 51404 1 . GLU 17 17 51404 1 . GLU 18 18 51404 1 . MET 19 19 51404 1 . SER 20 20 51404 1 . ARG 21 21 51404 1 . ASP 22 22 51404 1 . TRP 23 23 51404 1 . SER 24 24 51404 1 . MET 25 25 51404 1 . LEU 26 26 51404 1 . ILE 27 27 51404 1 . PRO 28 28 51404 1 . LYS 29 29 51404 1 . GLN 30 30 51404 1 . LYS 31 31 51404 1 . VAL 32 32 51404 1 . ALA 33 33 51404 1 . GLY 34 34 51404 1 . PRO 35 35 51404 1 . LEU 36 36 51404 1 . CYS 37 37 51404 1 . ILE 38 38 51404 1 . ARG 39 39 51404 1 . MET 40 40 51404 1 . ASP 41 41 51404 1 . GLN 42 42 51404 1 . ALA 43 43 51404 1 . ILE 44 44 51404 1 . MET 45 45 51404 1 . ASP 46 46 51404 1 . LYS 47 47 51404 1 . ASN 48 48 51404 1 . ILE 49 49 51404 1 . ILE 50 50 51404 1 . LEU 51 51 51404 1 . LYS 52 52 51404 1 . ALA 53 53 51404 1 . ASN 54 54 51404 1 . PHE 55 55 51404 1 . SER 56 56 51404 1 . VAL 57 57 51404 1 . ILE 58 58 51404 1 . PHE 59 59 51404 1 . ASP 60 60 51404 1 . ARG 61 61 51404 1 . LEU 62 62 51404 1 . GLU 63 63 51404 1 . THR 64 64 51404 1 . LEU 65 65 51404 1 . ILE 66 66 51404 1 . LEU 67 67 51404 1 . LEU 68 68 51404 1 . ARG 69 69 51404 1 . ALA 70 70 51404 1 . PHE 71 71 51404 1 . THR 72 72 51404 1 . GLU 73 73 51404 1 . GLU 74 74 51404 1 . GLY 75 75 51404 1 . ALA 76 76 51404 1 . ILE 77 77 51404 1 . VAL 78 78 51404 1 . GLY 79 79 51404 1 . GLU 80 80 51404 1 . ILE 81 81 51404 1 . SER 82 82 51404 1 . PRO 83 83 51404 1 . LEU 84 84 51404 1 . PRO 85 85 51404 1 . SER 86 86 51404 1 . LEU 87 87 51404 1 . PRO 88 88 51404 1 . GLY 89 89 51404 1 . HIS 90 90 51404 1 . THR 91 91 51404 1 . ALA 92 92 51404 1 . GLU 93 93 51404 1 . ASP 94 94 51404 1 . VAL 95 95 51404 1 . LYS 96 96 51404 1 . ASN 97 97 51404 1 . ALA 98 98 51404 1 . VAL 99 99 51404 1 . GLY 100 100 51404 1 . VAL 101 101 51404 1 . LEU 102 102 51404 1 . ILE 103 103 51404 1 . GLY 104 104 51404 1 . GLY 105 105 51404 1 . LEU 106 106 51404 1 . GLU 107 107 51404 1 . ALA 108 108 51404 1 . ASN 109 109 51404 1 . ASP 110 110 51404 1 . ASN 111 111 51404 1 . THR 112 112 51404 1 . VAL 113 113 51404 1 . ARG 114 114 51404 1 . VAL 115 115 51404 1 . SER 116 116 51404 1 . GLU 117 117 51404 1 . THR 118 118 51404 1 . LEU 119 119 51404 1 . GLN 120 120 51404 1 . ARG 121 121 51404 1 . PHE 122 122 51404 1 . ALA 123 123 51404 1 . TRP 124 124 51404 1 . ARG 125 125 51404 1 . SER 126 126 51404 1 . SER 127 127 51404 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 51404 _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 . 11320 organism . 'Influenza A' 'Influenza A' . . Viruses . Alphainfluenzavirus 'Influenza A' 'strain A' 'Puerto Rico/8/1934 H1N1' . . . . . . . . . NS1 . 51404 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 51404 _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 . . pET-SUMO . . . 51404 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51404 _Sample.ID 1 _Sample.Name '13C 15N sample' _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 'NS1 effector domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 51404 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51404 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 51404 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51404 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51404 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 51404 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _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' 80 . mM 51404 1 pH 7 . pH 51404 1 pressure 1 . atm 51404 1 temperature 298 . K 51404 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51404 _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 . 51404 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51404 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51404 2 'peak picking' . 51404 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51404 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51404 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 51404 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51404 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51404 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51404 1 2 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51404 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51404 1 4 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51404 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51404 1 6 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51404 1 7 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51404 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 51404 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 . . . . . 51404 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51404 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51404 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 51404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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' . . . 51404 1 2 '3D CBCACONH' . . . 51404 1 3 '3D HNCACB' . . . 51404 1 4 '3D HNCACO' . . . 51404 1 5 '3D HNCO' . . . 51404 1 6 '3D HBHA(CO)NH' . . . 51404 1 7 '3D HCCH-TOCSY' . . . 51404 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 2 $software_2 . . 51404 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 THR H H 1 7.742 . . . . . . . . 80 T H . 51404 1 2 . 1 . 1 1 1 THR HA H 1 3.715 . . . . . . . . 80 T HA . 51404 1 3 . 1 . 1 1 1 THR HB H 1 4.094 . . . . . . . . 80 T HB . 51404 1 4 . 1 . 1 1 1 THR C C 13 172.505 . . . . . . . . 80 T C . 51404 1 5 . 1 . 1 1 1 THR CA C 13 61.732 . . . . . . . . 80 T CA . 51404 1 6 . 1 . 1 1 1 THR CB C 13 69.849 . . . . . . . . 80 T CB . 51404 1 7 . 1 . 1 1 1 THR N N 15 116.901 . . . . . . . . 80 T N . 51404 1 8 . 1 . 1 2 2 MET HA H 1 4.490 . . . . . . . . 81 M HA . 51404 1 9 . 1 . 1 2 2 MET HB2 H 1 2.075 . . . . . . . . 81 M HB2 . 51404 1 10 . 1 . 1 2 2 MET HB3 H 1 1.994 . . . . . . . . 81 M HB3 . 51404 1 11 . 1 . 1 2 2 MET C C 13 175.626 . . . . . . . . 81 M C . 51404 1 12 . 1 . 1 2 2 MET CA C 13 55.530 . . . . . . . . 81 M CA . 51404 1 13 . 1 . 1 2 2 MET CB C 13 33.222 . . . . . . . . 81 M CB . 51404 1 14 . 1 . 1 3 3 ALA H H 1 8.483 . . . . . . . . 82 A H . 51404 1 15 . 1 . 1 3 3 ALA HA H 1 4.331 . . . . . . . . 82 A HA . 51404 1 16 . 1 . 1 3 3 ALA HB1 H 1 1.383 . . . . . . . . 82 A HB . 51404 1 17 . 1 . 1 3 3 ALA HB2 H 1 1.383 . . . . . . . . 82 A HB . 51404 1 18 . 1 . 1 3 3 ALA HB3 H 1 1.383 . . . . . . . . 82 A HB . 51404 1 19 . 1 . 1 3 3 ALA C C 13 177.511 . . . . . . . . 82 A C . 51404 1 20 . 1 . 1 3 3 ALA CA C 13 52.497 . . . . . . . . 82 A CA . 51404 1 21 . 1 . 1 3 3 ALA CB C 13 19.387 . . . . . . . . 82 A CB . 51404 1 22 . 1 . 1 3 3 ALA N N 15 126.343 . . . . . . . . 82 A N . 51404 1 23 . 1 . 1 4 4 SER H H 1 8.290 . . . . . . . . 83 S H . 51404 1 24 . 1 . 1 4 4 SER HA H 1 4.444 . . . . . . . . 83 S HA . 51404 1 25 . 1 . 1 4 4 SER HB2 H 1 3.819 . . . . . . . . 83 S HB2 . 51404 1 26 . 1 . 1 4 4 SER HB3 H 1 3.823 . . . . . . . . 83 S HB3 . 51404 1 27 . 1 . 1 4 4 SER C C 13 174.099 . . . . . . . . 83 S C . 51404 1 28 . 1 . 1 4 4 SER CA C 13 58.093 . . . . . . . . 83 S CA . 51404 1 29 . 1 . 1 4 4 SER CB C 13 63.541 . . . . . . . . 83 S CB . 51404 1 30 . 1 . 1 4 4 SER N N 15 115.629 . . . . . . . . 83 S N . 51404 1 31 . 1 . 1 5 5 VAL H H 1 8.158 . . . . . . . . 84 V H . 51404 1 32 . 1 . 1 5 5 VAL HA H 1 4.454 . . . . . . . . 84 V HA . 51404 1 33 . 1 . 1 5 5 VAL HB H 1 2.063 . . . . . . . . 84 V HB . 51404 1 34 . 1 . 1 5 5 VAL C C 13 174.362 . . . . . . . . 84 V C . 51404 1 35 . 1 . 1 5 5 VAL CA C 13 59.699 . . . . . . . . 84 V CA . 51404 1 36 . 1 . 1 5 5 VAL CB C 13 32.769 . . . . . . . . 84 V CB . 51404 1 37 . 1 . 1 5 5 VAL N N 15 123.242 . . . . . . . . 84 V N . 51404 1 38 . 1 . 1 6 6 PRO HA H 1 4.316 . . . . . . . . 85 P HA . 51404 1 39 . 1 . 1 6 6 PRO HB2 H 1 2.194 . . . . . . . . 85 P HB2 . 51404 1 40 . 1 . 1 6 6 PRO HB3 H 1 1.822 . . . . . . . . 85 P HB3 . 51404 1 41 . 1 . 1 6 6 PRO C C 13 176.064 . . . . . . . . 85 P C . 51404 1 42 . 1 . 1 6 6 PRO CA C 13 62.986 . . . . . . . . 85 P CA . 51404 1 43 . 1 . 1 6 6 PRO CB C 13 32.062 . . . . . . . . 85 P CB . 51404 1 44 . 1 . 1 7 7 ALA H H 1 8.233 . . . . . . . . 86 A H . 51404 1 45 . 1 . 1 7 7 ALA HA H 1 4.207 . . . . . . . . 86 A HA . 51404 1 46 . 1 . 1 7 7 ALA HB1 H 1 1.306 . . . . . . . . 86 A HB . 51404 1 47 . 1 . 1 7 7 ALA HB2 H 1 1.306 . . . . . . . . 86 A HB . 51404 1 48 . 1 . 1 7 7 ALA HB3 H 1 1.306 . . . . . . . . 86 A HB . 51404 1 49 . 1 . 1 7 7 ALA C C 13 177.591 . . . . . . . . 86 A C . 51404 1 50 . 1 . 1 7 7 ALA CA C 13 52.342 . . . . . . . . 86 A CA . 51404 1 51 . 1 . 1 7 7 ALA CB C 13 19.408 . . . . . . . . 86 A CB . 51404 1 52 . 1 . 1 7 7 ALA N N 15 123.808 . . . . . . . . 86 A N . 51404 1 53 . 1 . 1 8 8 SER H H 1 8.091 . . . . . . . . 87 S H . 51404 1 54 . 1 . 1 8 8 SER HA H 1 4.610 . . . . . . . . 87 S HA . 51404 1 55 . 1 . 1 8 8 SER HB2 H 1 3.624 . . . . . . . . 87 S HB2 . 51404 1 56 . 1 . 1 8 8 SER HB3 H 1 3.629 . . . . . . . . 87 S HB3 . 51404 1 57 . 1 . 1 8 8 SER C C 13 173.853 . . . . . . . . 87 S C . 51404 1 58 . 1 . 1 8 8 SER CA C 13 58.077 . . . . . . . . 87 S CA . 51404 1 59 . 1 . 1 8 8 SER CB C 13 63.903 . . . . . . . . 87 S CB . 51404 1 60 . 1 . 1 8 8 SER N N 15 115.403 . . . . . . . . 87 S N . 51404 1 61 . 1 . 1 9 9 ARG H H 1 8.402 . . . . . . . . 88 R H . 51404 1 62 . 1 . 1 9 9 ARG HA H 1 4.485 . . . . . . . . 88 R HA . 51404 1 63 . 1 . 1 9 9 ARG HB2 H 1 1.647 . . . . . . . . 88 R HB2 . 51404 1 64 . 1 . 1 9 9 ARG HB3 H 1 1.599 . . . . . . . . 88 R HB3 . 51404 1 65 . 1 . 1 9 9 ARG C C 13 174.032 . . . . . . . . 88 R C . 51404 1 66 . 1 . 1 9 9 ARG CA C 13 54.868 . . . . . . . . 88 R CA . 51404 1 67 . 1 . 1 9 9 ARG CB C 13 32.495 . . . . . . . . 88 R CB . 51404 1 68 . 1 . 1 9 9 ARG N N 15 121.888 . . . . . . . . 88 R N . 51404 1 69 . 1 . 1 10 10 TYR H H 1 8.474 . . . . . . . . 89 Y H . 51404 1 70 . 1 . 1 10 10 TYR HA H 1 4.755 . . . . . . . . 89 Y HA . 51404 1 71 . 1 . 1 10 10 TYR HB2 H 1 2.744 . . . . . . . . 89 Y HB2 . 51404 1 72 . 1 . 1 10 10 TYR HB3 H 1 2.739 . . . . . . . . 89 Y HB3 . 51404 1 73 . 1 . 1 10 10 TYR C C 13 174.475 . . . . . . . . 89 Y C . 51404 1 74 . 1 . 1 10 10 TYR CA C 13 57.116 . . . . . . . . 89 Y CA . 51404 1 75 . 1 . 1 10 10 TYR CB C 13 39.339 . . . . . . . . 89 Y CB . 51404 1 76 . 1 . 1 10 10 TYR N N 15 121.092 . . . . . . . . 89 Y N . 51404 1 77 . 1 . 1 11 11 LEU H H 1 8.828 . . . . . . . . 90 L H . 51404 1 78 . 1 . 1 11 11 LEU HA H 1 4.392 . . . . . . . . 90 L HA . 51404 1 79 . 1 . 1 11 11 LEU HB2 H 1 0.901 . . . . . . . . 90 L HB2 . 51404 1 80 . 1 . 1 11 11 LEU HB3 H 1 0.524 . . . . . . . . 90 L HB3 . 51404 1 81 . 1 . 1 11 11 LEU C C 13 175.359 . . . . . . . . 90 L C . 51404 1 82 . 1 . 1 11 11 LEU CA C 13 53.374 . . . . . . . . 90 L CA . 51404 1 83 . 1 . 1 11 11 LEU CB C 13 41.706 . . . . . . . . 90 L CB . 51404 1 84 . 1 . 1 11 11 LEU N N 15 129.005 . . . . . . . . 90 L N . 51404 1 85 . 1 . 1 12 12 THR H H 1 8.394 . . . . . . . . 91 T H . 51404 1 86 . 1 . 1 12 12 THR HA H 1 4.671 . . . . . . . . 91 T HA . 51404 1 87 . 1 . 1 12 12 THR HB H 1 4.096 . . . . . . . . 91 T HB . 51404 1 88 . 1 . 1 12 12 THR C C 13 174.857 . . . . . . . . 91 T C . 51404 1 89 . 1 . 1 12 12 THR CA C 13 57.026 . . . . . . . . 91 T CA . 51404 1 90 . 1 . 1 12 12 THR CB C 13 70.446 . . . . . . . . 91 T CB . 51404 1 91 . 1 . 1 12 12 THR N N 15 111.907 . . . . . . . . 91 T N . 51404 1 92 . 1 . 1 13 13 ASP H H 1 8.474 . . . . . . . . 92 D H . 51404 1 93 . 1 . 1 13 13 ASP HA H 1 4.620 . . . . . . . . 92 D HA . 51404 1 94 . 1 . 1 13 13 ASP HB2 H 1 2.977 . . . . . . . . 92 D HB2 . 51404 1 95 . 1 . 1 13 13 ASP HB3 H 1 2.719 . . . . . . . . 92 D HB3 . 51404 1 96 . 1 . 1 13 13 ASP C C 13 177.839 . . . . . . . . 92 D C . 51404 1 97 . 1 . 1 13 13 ASP CA C 13 55.649 . . . . . . . . 92 D CA . 51404 1 98 . 1 . 1 13 13 ASP CB C 13 43.033 . . . . . . . . 92 D CB . 51404 1 99 . 1 . 1 13 13 ASP N N 15 124.700 . . . . . . . . 92 D N . 51404 1 100 . 1 . 1 14 14 MET H H 1 8.809 . . . . . . . . 93 M H . 51404 1 101 . 1 . 1 14 14 MET HA H 1 4.716 . . . . . . . . 93 M HA . 51404 1 102 . 1 . 1 14 14 MET HB2 H 1 2.091 . . . . . . . . 93 M HB2 . 51404 1 103 . 1 . 1 14 14 MET HB3 H 1 2.089 . . . . . . . . 93 M HB3 . 51404 1 104 . 1 . 1 14 14 MET C C 13 177.275 . . . . . . . . 93 M C . 51404 1 105 . 1 . 1 14 14 MET CA C 13 55.018 . . . . . . . . 93 M CA . 51404 1 106 . 1 . 1 14 14 MET CB C 13 37.291 . . . . . . . . 93 M CB . 51404 1 107 . 1 . 1 14 14 MET N N 15 116.663 . . . . . . . . 93 M N . 51404 1 108 . 1 . 1 15 15 THR H H 1 8.912 . . . . . . . . 94 T H . 51404 1 109 . 1 . 1 15 15 THR HA H 1 4.717 . . . . . . . . 94 T HA . 51404 1 110 . 1 . 1 15 15 THR HB H 1 4.298 . . . . . . . . 94 T HB . 51404 1 111 . 1 . 1 15 15 THR C C 13 175.188 . . . . . . . . 94 T C . 51404 1 112 . 1 . 1 15 15 THR CA C 13 60.551 . . . . . . . . 94 T CA . 51404 1 113 . 1 . 1 15 15 THR CB C 13 70.892 . . . . . . . . 94 T CB . 51404 1 114 . 1 . 1 15 15 THR N N 15 113.418 . . . . . . . . 94 T N . 51404 1 115 . 1 . 1 16 16 LEU H H 1 8.634 . . . . . . . . 95 L H . 51404 1 116 . 1 . 1 16 16 LEU HA H 1 4.012 . . . . . . . . 95 L HA . 51404 1 117 . 1 . 1 16 16 LEU HB2 H 1 1.661 . . . . . . . . 95 L HB2 . 51404 1 118 . 1 . 1 16 16 LEU HB3 H 1 1.640 . . . . . . . . 95 L HB3 . 51404 1 119 . 1 . 1 16 16 LEU C C 13 180.266 . . . . . . . . 95 L C . 51404 1 120 . 1 . 1 16 16 LEU CA C 13 58.322 . . . . . . . . 95 L CA . 51404 1 121 . 1 . 1 16 16 LEU CB C 13 41.283 . . . . . . . . 95 L CB . 51404 1 122 . 1 . 1 16 16 LEU N N 15 121.296 . . . . . . . . 95 L N . 51404 1 123 . 1 . 1 17 17 GLU H H 1 8.438 . . . . . . . . 96 E H . 51404 1 124 . 1 . 1 17 17 GLU HA H 1 3.927 . . . . . . . . 96 E HA . 51404 1 125 . 1 . 1 17 17 GLU HB2 H 1 2.001 . . . . . . . . 96 E HB2 . 51404 1 126 . 1 . 1 17 17 GLU HB3 H 1 1.988 . . . . . . . . 96 E HB3 . 51404 1 127 . 1 . 1 17 17 GLU C C 13 178.611 . . . . . . . . 96 E C . 51404 1 128 . 1 . 1 17 17 GLU CA C 13 60.097 . . . . . . . . 96 E CA . 51404 1 129 . 1 . 1 17 17 GLU CB C 13 28.820 . . . . . . . . 96 E CB . 51404 1 130 . 1 . 1 17 17 GLU N N 15 120.695 . . . . . . . . 96 E N . 51404 1 131 . 1 . 1 18 18 GLU H H 1 7.693 . . . . . . . . 97 E H . 51404 1 132 . 1 . 1 18 18 GLU HA H 1 3.711 . . . . . . . . 97 E HA . 51404 1 133 . 1 . 1 18 18 GLU HB2 H 1 2.349 . . . . . . . . 97 E HB2 . 51404 1 134 . 1 . 1 18 18 GLU HB3 H 1 1.806 . . . . . . . . 97 E HB3 . 51404 1 135 . 1 . 1 18 18 GLU C C 13 178.106 . . . . . . . . 97 E C . 51404 1 136 . 1 . 1 18 18 GLU CA C 13 59.658 . . . . . . . . 97 E CA . 51404 1 137 . 1 . 1 18 18 GLU CB C 13 30.783 . . . . . . . . 97 E CB . 51404 1 138 . 1 . 1 18 18 GLU N N 15 119.614 . . . . . . . . 97 E N . 51404 1 139 . 1 . 1 19 19 MET H H 1 7.905 . . . . . . . . 98 M H . 51404 1 140 . 1 . 1 19 19 MET HA H 1 4.064 . . . . . . . . 98 M HA . 51404 1 141 . 1 . 1 19 19 MET HB2 H 1 2.209 . . . . . . . . 98 M HB2 . 51404 1 142 . 1 . 1 19 19 MET HB3 H 1 2.008 . . . . . . . . 98 M HB3 . 51404 1 143 . 1 . 1 19 19 MET C C 13 175.811 . . . . . . . . 98 M C . 51404 1 144 . 1 . 1 19 19 MET CA C 13 58.145 . . . . . . . . 98 M CA . 51404 1 145 . 1 . 1 19 19 MET CB C 13 34.087 . . . . . . . . 98 M CB . 51404 1 146 . 1 . 1 19 19 MET N N 15 114.079 . . . . . . . . 98 M N . 51404 1 147 . 1 . 1 20 20 SER H H 1 7.582 . . . . . . . . 99 S H . 51404 1 148 . 1 . 1 20 20 SER HA H 1 4.460 . . . . . . . . 99 S HA . 51404 1 149 . 1 . 1 20 20 SER HB2 H 1 3.899 . . . . . . . . 99 S HB2 . 51404 1 150 . 1 . 1 20 20 SER HB3 H 1 3.910 . . . . . . . . 99 S HB3 . 51404 1 151 . 1 . 1 20 20 SER C C 13 175.214 . . . . . . . . 99 S C . 51404 1 152 . 1 . 1 20 20 SER CA C 13 58.480 . . . . . . . . 99 S CA . 51404 1 153 . 1 . 1 20 20 SER CB C 13 64.640 . . . . . . . . 99 S CB . 51404 1 154 . 1 . 1 20 20 SER N N 15 110.566 . . . . . . . . 99 S N . 51404 1 155 . 1 . 1 21 21 ARG H H 1 7.438 . . . . . . . . 100 R H . 51404 1 156 . 1 . 1 21 21 ARG HA H 1 4.071 . . . . . . . . 100 R HA . 51404 1 157 . 1 . 1 21 21 ARG HB2 H 1 2.216 . . . . . . . . 100 R HB2 . 51404 1 158 . 1 . 1 21 21 ARG HB3 H 1 1.573 . . . . . . . . 100 R HB3 . 51404 1 159 . 1 . 1 21 21 ARG C C 13 176.245 . . . . . . . . 100 R C . 51404 1 160 . 1 . 1 21 21 ARG CA C 13 57.595 . . . . . . . . 100 R CA . 51404 1 161 . 1 . 1 21 21 ARG CB C 13 31.273 . . . . . . . . 100 R CB . 51404 1 162 . 1 . 1 21 21 ARG N N 15 125.080 . . . . . . . . 100 R N . 51404 1 163 . 1 . 1 22 22 ASP H H 1 8.669 . . . . . . . . 101 D H . 51404 1 164 . 1 . 1 22 22 ASP HA H 1 4.936 . . . . . . . . 101 D HA . 51404 1 165 . 1 . 1 22 22 ASP HB2 H 1 2.649 . . . . . . . . 101 D HB2 . 51404 1 166 . 1 . 1 22 22 ASP HB3 H 1 2.648 . . . . . . . . 101 D HB3 . 51404 1 167 . 1 . 1 22 22 ASP C C 13 175.386 . . . . . . . . 101 D C . 51404 1 168 . 1 . 1 22 22 ASP CA C 13 54.348 . . . . . . . . 101 D CA . 51404 1 169 . 1 . 1 22 22 ASP CB C 13 42.072 . . . . . . . . 101 D CB . 51404 1 170 . 1 . 1 22 22 ASP N N 15 124.873 . . . . . . . . 101 D N . 51404 1 171 . 1 . 1 23 23 TRP H H 1 8.356 . . . . . . . . 102 W H . 51404 1 172 . 1 . 1 23 23 TRP HA H 1 4.872 . . . . . . . . 102 W HA . 51404 1 173 . 1 . 1 23 23 TRP HB2 H 1 3.402 . . . . . . . . 102 W HB2 . 51404 1 174 . 1 . 1 23 23 TRP HB3 H 1 3.089 . . . . . . . . 102 W HB3 . 51404 1 175 . 1 . 1 23 23 TRP C C 13 173.408 . . . . . . . . 102 W C . 51404 1 176 . 1 . 1 23 23 TRP CA C 13 55.965 . . . . . . . . 102 W CA . 51404 1 177 . 1 . 1 23 23 TRP CB C 13 30.519 . . . . . . . . 102 W CB . 51404 1 178 . 1 . 1 23 23 TRP N N 15 119.532 . . . . . . . . 102 W N . 51404 1 179 . 1 . 1 24 24 SER H H 1 8.604 . . . . . . . . 103 S H . 51404 1 180 . 1 . 1 24 24 SER HA H 1 4.237 . . . . . . . . 103 S HA . 51404 1 181 . 1 . 1 24 24 SER HB2 H 1 3.568 . . . . . . . . 103 S HB2 . 51404 1 182 . 1 . 1 24 24 SER HB3 H 1 3.571 . . . . . . . . 103 S HB3 . 51404 1 183 . 1 . 1 24 24 SER C C 13 172.430 . . . . . . . . 103 S C . 51404 1 184 . 1 . 1 24 24 SER CA C 13 56.498 . . . . . . . . 103 S CA . 51404 1 185 . 1 . 1 24 24 SER CB C 13 65.575 . . . . . . . . 103 S CB . 51404 1 186 . 1 . 1 24 24 SER N N 15 115.019 . . . . . . . . 103 S N . 51404 1 187 . 1 . 1 25 25 MET H H 1 8.154 . . . . . . . . 104 M H . 51404 1 188 . 1 . 1 25 25 MET HA H 1 4.383 . . . . . . . . 104 M HA . 51404 1 189 . 1 . 1 25 25 MET HB2 H 1 1.693 . . . . . . . . 104 M HB2 . 51404 1 190 . 1 . 1 25 25 MET HB3 H 1 1.310 . . . . . . . . 104 M HB3 . 51404 1 191 . 1 . 1 25 25 MET C C 13 175.143 . . . . . . . . 104 M C . 51404 1 192 . 1 . 1 25 25 MET CA C 13 53.885 . . . . . . . . 104 M CA . 51404 1 193 . 1 . 1 25 25 MET CB C 13 36.253 . . . . . . . . 104 M CB . 51404 1 194 . 1 . 1 25 25 MET N N 15 119.770 . . . . . . . . 104 M N . 51404 1 195 . 1 . 1 26 26 LEU H H 1 9.734 . . . . . . . . 105 L H . 51404 1 196 . 1 . 1 26 26 LEU HA H 1 4.128 . . . . . . . . 105 L HA . 51404 1 197 . 1 . 1 26 26 LEU HB2 H 1 1.889 . . . . . . . . 105 L HB2 . 51404 1 198 . 1 . 1 26 26 LEU HB3 H 1 1.640 . . . . . . . . 105 L HB3 . 51404 1 199 . 1 . 1 26 26 LEU C C 13 179.008 . . . . . . . . 105 L C . 51404 1 200 . 1 . 1 26 26 LEU CA C 13 57.673 . . . . . . . . 105 L CA . 51404 1 201 . 1 . 1 26 26 LEU CB C 13 41.779 . . . . . . . . 105 L CB . 51404 1 202 . 1 . 1 26 26 LEU N N 15 127.915 . . . . . . . . 105 L N . 51404 1 203 . 1 . 1 27 27 ILE H H 1 8.567 . . . . . . . . 106 I H . 51404 1 204 . 1 . 1 27 27 ILE HA H 1 4.473 . . . . . . . . 106 I HA . 51404 1 205 . 1 . 1 27 27 ILE HB H 1 1.648 . . . . . . . . 106 I HB . 51404 1 206 . 1 . 1 27 27 ILE C C 13 172.552 . . . . . . . . 106 I C . 51404 1 207 . 1 . 1 27 27 ILE CA C 13 58.289 . . . . . . . . 106 I CA . 51404 1 208 . 1 . 1 27 27 ILE CB C 13 39.164 . . . . . . . . 106 I CB . 51404 1 209 . 1 . 1 27 27 ILE N N 15 118.736 . . . . . . . . 106 I N . 51404 1 210 . 1 . 1 28 28 PRO HA H 1 4.694 . . . . . . . . 107 P HA . 51404 1 211 . 1 . 1 28 28 PRO HB2 H 1 2.132 . . . . . . . . 107 P HB2 . 51404 1 212 . 1 . 1 28 28 PRO HB3 H 1 1.841 . . . . . . . . 107 P HB3 . 51404 1 213 . 1 . 1 28 28 PRO C C 13 177.448 . . . . . . . . 107 P C . 51404 1 214 . 1 . 1 28 28 PRO CA C 13 63.951 . . . . . . . . 107 P CA . 51404 1 215 . 1 . 1 28 28 PRO CB C 13 33.263 . . . . . . . . 107 P CB . 51404 1 216 . 1 . 1 29 29 LYS H H 1 8.273 . . . . . . . . 108 K H . 51404 1 217 . 1 . 1 29 29 LYS HA H 1 4.573 . . . . . . . . 108 K HA . 51404 1 218 . 1 . 1 29 29 LYS HB2 H 1 2.011 . . . . . . . . 108 K HB2 . 51404 1 219 . 1 . 1 29 29 LYS HB3 H 1 1.751 . . . . . . . . 108 K HB3 . 51404 1 220 . 1 . 1 29 29 LYS C C 13 174.277 . . . . . . . . 108 K C . 51404 1 221 . 1 . 1 29 29 LYS CA C 13 55.923 . . . . . . . . 108 K CA . 51404 1 222 . 1 . 1 29 29 LYS CB C 13 34.481 . . . . . . . . 108 K CB . 51404 1 223 . 1 . 1 29 29 LYS N N 15 124.273 . . . . . . . . 108 K N . 51404 1 224 . 1 . 1 30 30 GLN H H 1 8.697 . . . . . . . . 109 Q H . 51404 1 225 . 1 . 1 30 30 GLN HA H 1 5.527 . . . . . . . . 109 Q HA . 51404 1 226 . 1 . 1 30 30 GLN HB2 H 1 1.952 . . . . . . . . 109 Q HB2 . 51404 1 227 . 1 . 1 30 30 GLN HB3 H 1 1.958 . . . . . . . . 109 Q HB3 . 51404 1 228 . 1 . 1 30 30 GLN C C 13 174.407 . . . . . . . . 109 Q C . 51404 1 229 . 1 . 1 30 30 GLN CA C 13 54.142 . . . . . . . . 109 Q CA . 51404 1 230 . 1 . 1 30 30 GLN CB C 13 32.038 . . . . . . . . 109 Q CB . 51404 1 231 . 1 . 1 30 30 GLN N N 15 125.737 . . . . . . . . 109 Q N . 51404 1 232 . 1 . 1 31 31 LYS H H 1 9.380 . . . . . . . . 110 K H . 51404 1 233 . 1 . 1 31 31 LYS HA H 1 4.653 . . . . . . . . 110 K HA . 51404 1 234 . 1 . 1 31 31 LYS HB2 H 1 1.771 . . . . . . . . 110 K HB2 . 51404 1 235 . 1 . 1 31 31 LYS HB3 H 1 1.614 . . . . . . . . 110 K HB3 . 51404 1 236 . 1 . 1 31 31 LYS C C 13 174.112 . . . . . . . . 110 K C . 51404 1 237 . 1 . 1 31 31 LYS CA C 13 54.737 . . . . . . . . 110 K CA . 51404 1 238 . 1 . 1 31 31 LYS CB C 13 36.751 . . . . . . . . 110 K CB . 51404 1 239 . 1 . 1 31 31 LYS N N 15 125.442 . . . . . . . . 110 K N . 51404 1 240 . 1 . 1 32 32 VAL H H 1 8.660 . . . . . . . . 111 V H . 51404 1 241 . 1 . 1 32 32 VAL HA H 1 4.561 . . . . . . . . 111 V HA . 51404 1 242 . 1 . 1 32 32 VAL HB H 1 2.019 . . . . . . . . 111 V HB . 51404 1 243 . 1 . 1 32 32 VAL C C 13 175.179 . . . . . . . . 111 V C . 51404 1 244 . 1 . 1 32 32 VAL CA C 13 62.145 . . . . . . . . 111 V CA . 51404 1 245 . 1 . 1 32 32 VAL CB C 13 32.961 . . . . . . . . 111 V CB . 51404 1 246 . 1 . 1 32 32 VAL N N 15 123.838 . . . . . . . . 111 V N . 51404 1 247 . 1 . 1 33 33 ALA H H 1 8.706 . . . . . . . . 112 A H . 51404 1 248 . 1 . 1 33 33 ALA HA H 1 4.699 . . . . . . . . 112 A HA . 51404 1 249 . 1 . 1 33 33 ALA HB1 H 1 1.125 . . . . . . . . 112 A HB . 51404 1 250 . 1 . 1 33 33 ALA HB2 H 1 1.125 . . . . . . . . 112 A HB . 51404 1 251 . 1 . 1 33 33 ALA HB3 H 1 1.125 . . . . . . . . 112 A HB . 51404 1 252 . 1 . 1 33 33 ALA C C 13 176.404 . . . . . . . . 112 A C . 51404 1 253 . 1 . 1 33 33 ALA CA C 13 50.239 . . . . . . . . 112 A CA . 51404 1 254 . 1 . 1 33 33 ALA CB C 13 19.346 . . . . . . . . 112 A CB . 51404 1 255 . 1 . 1 33 33 ALA N N 15 132.253 . . . . . . . . 112 A N . 51404 1 256 . 1 . 1 34 34 GLY H H 1 8.854 . . . . . . . . 113 G H . 51404 1 257 . 1 . 1 34 34 GLY HA2 H 1 4.207 . . . . . . . . 113 G HA2 . 51404 1 258 . 1 . 1 34 34 GLY HA3 H 1 3.523 . . . . . . . . 113 G HA3 . 51404 1 259 . 1 . 1 34 34 GLY C C 13 172.909 . . . . . . . . 113 G C . 51404 1 260 . 1 . 1 34 34 GLY CA C 13 44.872 . . . . . . . . 113 G CA . 51404 1 261 . 1 . 1 34 34 GLY N N 15 116.900 . . . . . . . . 113 G N . 51404 1 262 . 1 . 1 35 35 PRO HA H 1 4.751 . . . . . . . . 114 P HA . 51404 1 263 . 1 . 1 35 35 PRO HB2 H 1 2.535 . . . . . . . . 114 P HB2 . 51404 1 264 . 1 . 1 35 35 PRO HB3 H 1 2.287 . . . . . . . . 114 P HB3 . 51404 1 265 . 1 . 1 35 35 PRO C C 13 175.159 . . . . . . . . 114 P C . 51404 1 266 . 1 . 1 35 35 PRO CA C 13 63.165 . . . . . . . . 114 P CA . 51404 1 267 . 1 . 1 35 35 PRO CB C 13 32.037 . . . . . . . . 114 P CB . 51404 1 268 . 1 . 1 36 36 LEU H H 1 7.595 . . . . . . . . 115 L H . 51404 1 269 . 1 . 1 36 36 LEU HA H 1 4.864 . . . . . . . . 115 L HA . 51404 1 270 . 1 . 1 36 36 LEU HB2 H 1 1.665 . . . . . . . . 115 L HB2 . 51404 1 271 . 1 . 1 36 36 LEU HB3 H 1 1.052 . . . . . . . . 115 L HB3 . 51404 1 272 . 1 . 1 36 36 LEU C C 13 173.105 . . . . . . . . 115 L C . 51404 1 273 . 1 . 1 36 36 LEU CA C 13 53.775 . . . . . . . . 115 L CA . 51404 1 274 . 1 . 1 36 36 LEU CB C 13 44.665 . . . . . . . . 115 L CB . 51404 1 275 . 1 . 1 36 36 LEU N N 15 121.390 . . . . . . . . 115 L N . 51404 1 276 . 1 . 1 37 37 CYS H H 1 9.101 . . . . . . . . 116 C H . 51404 1 277 . 1 . 1 37 37 CYS HA H 1 4.778 . . . . . . . . 116 C HA . 51404 1 278 . 1 . 1 37 37 CYS HB2 H 1 2.961 . . . . . . . . 116 C HB2 . 51404 1 279 . 1 . 1 37 37 CYS HB3 H 1 2.652 . . . . . . . . 116 C HB3 . 51404 1 280 . 1 . 1 37 37 CYS C C 13 173.178 . . . . . . . . 116 C C . 51404 1 281 . 1 . 1 37 37 CYS CA C 13 57.554 . . . . . . . . 116 C CA . 51404 1 282 . 1 . 1 37 37 CYS CB C 13 28.533 . . . . . . . . 116 C CB . 51404 1 283 . 1 . 1 37 37 CYS N N 15 120.824 . . . . . . . . 116 C N . 51404 1 284 . 1 . 1 38 38 ILE H H 1 9.252 . . . . . . . . 117 I H . 51404 1 285 . 1 . 1 38 38 ILE HA H 1 4.863 . . . . . . . . 117 I HA . 51404 1 286 . 1 . 1 38 38 ILE HB H 1 1.825 . . . . . . . . 117 I HB . 51404 1 287 . 1 . 1 38 38 ILE C C 13 174.976 . . . . . . . . 117 I C . 51404 1 288 . 1 . 1 38 38 ILE CA C 13 60.955 . . . . . . . . 117 I CA . 51404 1 289 . 1 . 1 38 38 ILE CB C 13 40.594 . . . . . . . . 117 I CB . 51404 1 290 . 1 . 1 38 38 ILE N N 15 128.643 . . . . . . . . 117 I N . 51404 1 291 . 1 . 1 39 39 ARG H H 1 9.330 . . . . . . . . 118 R H . 51404 1 292 . 1 . 1 39 39 ARG HA H 1 5.498 . . . . . . . . 118 R HA . 51404 1 293 . 1 . 1 39 39 ARG HB2 H 1 2.014 . . . . . . . . 118 R HB2 . 51404 1 294 . 1 . 1 39 39 ARG HB3 H 1 1.851 . . . . . . . . 118 R HB3 . 51404 1 295 . 1 . 1 39 39 ARG C C 13 174.915 . . . . . . . . 118 R C . 51404 1 296 . 1 . 1 39 39 ARG CA C 13 54.427 . . . . . . . . 118 R CA . 51404 1 297 . 1 . 1 39 39 ARG CB C 13 34.705 . . . . . . . . 118 R CB . 51404 1 298 . 1 . 1 39 39 ARG N N 15 126.258 . . . . . . . . 118 R N . 51404 1 299 . 1 . 1 40 40 MET H H 1 8.856 . . . . . . . . 119 M H . 51404 1 300 . 1 . 1 40 40 MET HA H 1 5.218 . . . . . . . . 119 M HA . 51404 1 301 . 1 . 1 40 40 MET HB2 H 1 2.112 . . . . . . . . 119 M HB2 . 51404 1 302 . 1 . 1 40 40 MET HB3 H 1 1.819 . . . . . . . . 119 M HB3 . 51404 1 303 . 1 . 1 40 40 MET C C 13 172.256 . . . . . . . . 119 M C . 51404 1 304 . 1 . 1 40 40 MET CA C 13 55.148 . . . . . . . . 119 M CA . 51404 1 305 . 1 . 1 40 40 MET CB C 13 36.235 . . . . . . . . 119 M CB . 51404 1 306 . 1 . 1 40 40 MET N N 15 117.650 . . . . . . . . 119 M N . 51404 1 307 . 1 . 1 41 41 ASP H H 1 8.076 . . . . . . . . 120 D H . 51404 1 308 . 1 . 1 41 41 ASP HA H 1 4.814 . . . . . . . . 120 D HA . 51404 1 309 . 1 . 1 41 41 ASP HB2 H 1 3.292 . . . . . . . . 120 D HB2 . 51404 1 310 . 1 . 1 41 41 ASP HB3 H 1 2.538 . . . . . . . . 120 D HB3 . 51404 1 311 . 1 . 1 41 41 ASP C C 13 177.662 . . . . . . . . 120 D C . 51404 1 312 . 1 . 1 41 41 ASP CA C 13 52.928 . . . . . . . . 120 D CA . 51404 1 313 . 1 . 1 41 41 ASP CB C 13 42.382 . . . . . . . . 120 D CB . 51404 1 314 . 1 . 1 41 41 ASP N N 15 119.634 . . . . . . . . 120 D N . 51404 1 315 . 1 . 1 42 42 GLN H H 1 9.390 . . . . . . . . 121 Q H . 51404 1 316 . 1 . 1 42 42 GLN HA H 1 4.093 . . . . . . . . 121 Q HA . 51404 1 317 . 1 . 1 42 42 GLN HB2 H 1 2.147 . . . . . . . . 121 Q HB2 . 51404 1 318 . 1 . 1 42 42 GLN HB3 H 1 2.013 . . . . . . . . 121 Q HB3 . 51404 1 319 . 1 . 1 42 42 GLN C C 13 175.285 . . . . . . . . 121 Q C . 51404 1 320 . 1 . 1 42 42 GLN CA C 13 56.641 . . . . . . . . 121 Q CA . 51404 1 321 . 1 . 1 42 42 GLN CB C 13 29.017 . . . . . . . . 121 Q CB . 51404 1 322 . 1 . 1 42 42 GLN N N 15 127.189 . . . . . . . . 121 Q N . 51404 1 323 . 1 . 1 43 43 ALA H H 1 8.714 . . . . . . . . 122 A H . 51404 1 324 . 1 . 1 43 43 ALA HA H 1 4.163 . . . . . . . . 122 A HA . 51404 1 325 . 1 . 1 43 43 ALA HB1 H 1 1.428 . . . . . . . . 122 A HB . 51404 1 326 . 1 . 1 43 43 ALA HB2 H 1 1.428 . . . . . . . . 122 A HB . 51404 1 327 . 1 . 1 43 43 ALA HB3 H 1 1.428 . . . . . . . . 122 A HB . 51404 1 328 . 1 . 1 43 43 ALA C C 13 177.686 . . . . . . . . 122 A C . 51404 1 329 . 1 . 1 43 43 ALA CA C 13 52.831 . . . . . . . . 122 A CA . 51404 1 330 . 1 . 1 43 43 ALA CB C 13 20.569 . . . . . . . . 122 A CB . 51404 1 331 . 1 . 1 43 43 ALA N N 15 119.679 . . . . . . . . 122 A N . 51404 1 332 . 1 . 1 44 44 ILE H H 1 6.738 . . . . . . . . 123 I H . 51404 1 333 . 1 . 1 44 44 ILE HA H 1 4.068 . . . . . . . . 123 I HA . 51404 1 334 . 1 . 1 44 44 ILE HB H 1 2.054 . . . . . . . . 123 I HB . 51404 1 335 . 1 . 1 44 44 ILE C C 13 174.990 . . . . . . . . 123 I C . 51404 1 336 . 1 . 1 44 44 ILE CA C 13 59.007 . . . . . . . . 123 I CA . 51404 1 337 . 1 . 1 44 44 ILE CB C 13 35.839 . . . . . . . . 123 I CB . 51404 1 338 . 1 . 1 44 44 ILE N N 15 117.007 . . . . . . . . 123 I N . 51404 1 339 . 1 . 1 45 45 MET H H 1 8.432 . . . . . . . . 124 M H . 51404 1 340 . 1 . 1 45 45 MET HA H 1 5.189 . . . . . . . . 124 M HA . 51404 1 341 . 1 . 1 45 45 MET HB2 H 1 2.084 . . . . . . . . 124 M HB2 . 51404 1 342 . 1 . 1 45 45 MET HB3 H 1 1.797 . . . . . . . . 124 M HB3 . 51404 1 343 . 1 . 1 45 45 MET C C 13 175.298 . . . . . . . . 124 M C . 51404 1 344 . 1 . 1 45 45 MET CA C 13 54.833 . . . . . . . . 124 M CA . 51404 1 345 . 1 . 1 45 45 MET CB C 13 37.299 . . . . . . . . 124 M CB . 51404 1 346 . 1 . 1 45 45 MET N N 15 128.306 . . . . . . . . 124 M N . 51404 1 347 . 1 . 1 46 46 ASP H H 1 6.826 . . . . . . . . 125 D H . 51404 1 348 . 1 . 1 46 46 ASP HA H 1 4.476 . . . . . . . . 125 D HA . 51404 1 349 . 1 . 1 46 46 ASP HB2 H 1 2.993 . . . . . . . . 125 D HB2 . 51404 1 350 . 1 . 1 46 46 ASP HB3 H 1 2.666 . . . . . . . . 125 D HB3 . 51404 1 351 . 1 . 1 46 46 ASP C C 13 175.405 . . . . . . . . 125 D C . 51404 1 352 . 1 . 1 46 46 ASP CA C 13 55.804 . . . . . . . . 125 D CA . 51404 1 353 . 1 . 1 46 46 ASP CB C 13 39.693 . . . . . . . . 125 D CB . 51404 1 354 . 1 . 1 46 46 ASP N N 15 113.821 . . . . . . . . 125 D N . 51404 1 355 . 1 . 1 47 47 LYS H H 1 9.362 . . . . . . . . 126 K H . 51404 1 356 . 1 . 1 47 47 LYS HA H 1 4.835 . . . . . . . . 126 K HA . 51404 1 357 . 1 . 1 47 47 LYS HB2 H 1 1.673 . . . . . . . . 126 K HB2 . 51404 1 358 . 1 . 1 47 47 LYS HB3 H 1 1.696 . . . . . . . . 126 K HB3 . 51404 1 359 . 1 . 1 47 47 LYS C C 13 175.894 . . . . . . . . 126 K C . 51404 1 360 . 1 . 1 47 47 LYS CA C 13 53.696 . . . . . . . . 126 K CA . 51404 1 361 . 1 . 1 47 47 LYS CB C 13 34.480 . . . . . . . . 126 K CB . 51404 1 362 . 1 . 1 47 47 LYS N N 15 118.034 . . . . . . . . 126 K N . 51404 1 363 . 1 . 1 48 48 ASN H H 1 8.572 . . . . . . . . 127 N H . 51404 1 364 . 1 . 1 48 48 ASN HA H 1 5.273 . . . . . . . . 127 N HA . 51404 1 365 . 1 . 1 48 48 ASN HB2 H 1 2.662 . . . . . . . . 127 N HB2 . 51404 1 366 . 1 . 1 48 48 ASN HB3 H 1 2.657 . . . . . . . . 127 N HB3 . 51404 1 367 . 1 . 1 48 48 ASN C C 13 174.661 . . . . . . . . 127 N C . 51404 1 368 . 1 . 1 48 48 ASN CA C 13 52.826 . . . . . . . . 127 N CA . 51404 1 369 . 1 . 1 48 48 ASN CB C 13 39.260 . . . . . . . . 127 N CB . 51404 1 370 . 1 . 1 48 48 ASN N N 15 119.772 . . . . . . . . 127 N N . 51404 1 371 . 1 . 1 49 49 ILE H H 1 9.080 . . . . . . . . 128 I H . 51404 1 372 . 1 . 1 49 49 ILE HA H 1 4.922 . . . . . . . . 128 I HA . 51404 1 373 . 1 . 1 49 49 ILE HB H 1 1.605 . . . . . . . . 128 I HB . 51404 1 374 . 1 . 1 49 49 ILE C C 13 174.279 . . . . . . . . 128 I C . 51404 1 375 . 1 . 1 49 49 ILE CA C 13 58.581 . . . . . . . . 128 I CA . 51404 1 376 . 1 . 1 49 49 ILE CB C 13 41.102 . . . . . . . . 128 I CB . 51404 1 377 . 1 . 1 49 49 ILE N N 15 125.525 . . . . . . . . 128 I N . 51404 1 378 . 1 . 1 50 50 ILE H H 1 9.432 . . . . . . . . 129 I H . 51404 1 379 . 1 . 1 50 50 ILE HA H 1 5.185 . . . . . . . . 129 I HA . 51404 1 380 . 1 . 1 50 50 ILE HB H 1 1.620 . . . . . . . . 129 I HB . 51404 1 381 . 1 . 1 50 50 ILE C C 13 174.500 . . . . . . . . 129 I C . 51404 1 382 . 1 . 1 50 50 ILE CA C 13 57.717 . . . . . . . . 129 I CA . 51404 1 383 . 1 . 1 50 50 ILE CB C 13 41.883 . . . . . . . . 129 I CB . 51404 1 384 . 1 . 1 50 50 ILE N N 15 127.136 . . . . . . . . 129 I N . 51404 1 385 . 1 . 1 51 51 LEU H H 1 8.570 . . . . . . . . 130 L H . 51404 1 386 . 1 . 1 51 51 LEU HA H 1 4.967 . . . . . . . . 130 L HA . 51404 1 387 . 1 . 1 51 51 LEU HB2 H 1 1.818 . . . . . . . . 130 L HB2 . 51404 1 388 . 1 . 1 51 51 LEU HB3 H 1 1.109 . . . . . . . . 130 L HB3 . 51404 1 389 . 1 . 1 51 51 LEU C C 13 174.579 . . . . . . . . 130 L C . 51404 1 390 . 1 . 1 51 51 LEU CA C 13 53.949 . . . . . . . . 130 L CA . 51404 1 391 . 1 . 1 51 51 LEU CB C 13 41.816 . . . . . . . . 130 L CB . 51404 1 392 . 1 . 1 51 51 LEU N N 15 125.504 . . . . . . . . 130 L N . 51404 1 393 . 1 . 1 52 52 LYS H H 1 8.934 . . . . . . . . 131 K H . 51404 1 394 . 1 . 1 52 52 LYS HA H 1 4.909 . . . . . . . . 131 K HA . 51404 1 395 . 1 . 1 52 52 LYS HB2 H 1 1.926 . . . . . . . . 131 K HB2 . 51404 1 396 . 1 . 1 52 52 LYS HB3 H 1 1.766 . . . . . . . . 131 K HB3 . 51404 1 397 . 1 . 1 52 52 LYS C C 13 174.639 . . . . . . . . 131 K C . 51404 1 398 . 1 . 1 52 52 LYS CA C 13 55.221 . . . . . . . . 131 K CA . 51404 1 399 . 1 . 1 52 52 LYS CB C 13 37.452 . . . . . . . . 131 K CB . 51404 1 400 . 1 . 1 52 52 LYS N N 15 121.103 . . . . . . . . 131 K N . 51404 1 401 . 1 . 1 53 53 ALA H H 1 10.502 . . . . . . . . 132 A H . 51404 1 402 . 1 . 1 53 53 ALA HA H 1 5.484 . . . . . . . . 132 A HA . 51404 1 403 . 1 . 1 53 53 ALA HB1 H 1 1.374 . . . . . . . . 132 A HB . 51404 1 404 . 1 . 1 53 53 ALA HB2 H 1 1.374 . . . . . . . . 132 A HB . 51404 1 405 . 1 . 1 53 53 ALA HB3 H 1 1.374 . . . . . . . . 132 A HB . 51404 1 406 . 1 . 1 53 53 ALA C C 13 173.308 . . . . . . . . 132 A C . 51404 1 407 . 1 . 1 53 53 ALA CA C 13 51.489 . . . . . . . . 132 A CA . 51404 1 408 . 1 . 1 53 53 ALA CB C 13 25.380 . . . . . . . . 132 A CB . 51404 1 409 . 1 . 1 53 53 ALA N N 15 123.758 . . . . . . . . 132 A N . 51404 1 410 . 1 . 1 54 54 ASN H H 1 8.709 . . . . . . . . 133 N H . 51404 1 411 . 1 . 1 54 54 ASN HA H 1 5.782 . . . . . . . . 133 N HA . 51404 1 412 . 1 . 1 54 54 ASN HB2 H 1 2.869 . . . . . . . . 133 N HB2 . 51404 1 413 . 1 . 1 54 54 ASN HB3 H 1 2.705 . . . . . . . . 133 N HB3 . 51404 1 414 . 1 . 1 54 54 ASN C C 13 174.818 . . . . . . . . 133 N C . 51404 1 415 . 1 . 1 54 54 ASN CA C 13 51.140 . . . . . . . . 133 N CA . 51404 1 416 . 1 . 1 54 54 ASN CB C 13 38.933 . . . . . . . . 133 N CB . 51404 1 417 . 1 . 1 54 54 ASN N N 15 118.384 . . . . . . . . 133 N N . 51404 1 418 . 1 . 1 55 55 PHE H H 1 9.077 . . . . . . . . 134 F H . 51404 1 419 . 1 . 1 55 55 PHE HA H 1 5.336 . . . . . . . . 134 F HA . 51404 1 420 . 1 . 1 55 55 PHE HB2 H 1 3.312 . . . . . . . . 134 F HB2 . 51404 1 421 . 1 . 1 55 55 PHE HB3 H 1 3.274 . . . . . . . . 134 F HB3 . 51404 1 422 . 1 . 1 55 55 PHE C C 13 171.670 . . . . . . . . 134 F C . 51404 1 423 . 1 . 1 55 55 PHE CA C 13 56.168 . . . . . . . . 134 F CA . 51404 1 424 . 1 . 1 55 55 PHE CB C 13 40.846 . . . . . . . . 134 F CB . 51404 1 425 . 1 . 1 55 55 PHE N N 15 121.438 . . . . . . . . 134 F N . 51404 1 426 . 1 . 1 56 56 SER H H 1 9.648 . . . . . . . . 135 S H . 51404 1 427 . 1 . 1 56 56 SER HA H 1 5.481 . . . . . . . . 135 S HA . 51404 1 428 . 1 . 1 56 56 SER HB2 H 1 3.780 . . . . . . . . 135 S HB2 . 51404 1 429 . 1 . 1 56 56 SER HB3 H 1 3.550 . . . . . . . . 135 S HB3 . 51404 1 430 . 1 . 1 56 56 SER C C 13 174.945 . . . . . . . . 135 S C . 51404 1 431 . 1 . 1 56 56 SER CA C 13 56.045 . . . . . . . . 135 S CA . 51404 1 432 . 1 . 1 56 56 SER CB C 13 66.479 . . . . . . . . 135 S CB . 51404 1 433 . 1 . 1 56 56 SER N N 15 115.441 . . . . . . . . 135 S N . 51404 1 434 . 1 . 1 57 57 VAL H H 1 8.752 . . . . . . . . 136 V H . 51404 1 435 . 1 . 1 57 57 VAL HA H 1 4.856 . . . . . . . . 136 V HA . 51404 1 436 . 1 . 1 57 57 VAL HB H 1 1.503 . . . . . . . . 136 V HB . 51404 1 437 . 1 . 1 57 57 VAL C C 13 174.759 . . . . . . . . 136 V C . 51404 1 438 . 1 . 1 57 57 VAL CA C 13 60.070 . . . . . . . . 136 V CA . 51404 1 439 . 1 . 1 57 57 VAL CB C 13 35.967 . . . . . . . . 136 V CB . 51404 1 440 . 1 . 1 57 57 VAL N N 15 118.767 . . . . . . . . 136 V N . 51404 1 441 . 1 . 1 58 58 ILE H H 1 8.612 . . . . . . . . 137 I H . 51404 1 442 . 1 . 1 58 58 ILE HA H 1 4.260 . . . . . . . . 137 I HA . 51404 1 443 . 1 . 1 58 58 ILE HB H 1 1.517 . . . . . . . . 137 I HB . 51404 1 444 . 1 . 1 58 58 ILE C C 13 175.111 . . . . . . . . 137 I C . 51404 1 445 . 1 . 1 58 58 ILE CA C 13 60.222 . . . . . . . . 137 I CA . 51404 1 446 . 1 . 1 58 58 ILE CB C 13 40.697 . . . . . . . . 137 I CB . 51404 1 447 . 1 . 1 58 58 ILE N N 15 122.820 . . . . . . . . 137 I N . 51404 1 448 . 1 . 1 59 59 PHE H H 1 8.777 . . . . . . . . 138 F H . 51404 1 449 . 1 . 1 59 59 PHE HA H 1 4.231 . . . . . . . . 138 F HA . 51404 1 450 . 1 . 1 59 59 PHE HB2 H 1 3.354 . . . . . . . . 138 F HB2 . 51404 1 451 . 1 . 1 59 59 PHE HB3 H 1 3.195 . . . . . . . . 138 F HB3 . 51404 1 452 . 1 . 1 59 59 PHE C C 13 174.857 . . . . . . . . 138 F C . 51404 1 453 . 1 . 1 59 59 PHE CA C 13 59.538 . . . . . . . . 138 F CA . 51404 1 454 . 1 . 1 59 59 PHE CB C 13 36.607 . . . . . . . . 138 F CB . 51404 1 455 . 1 . 1 59 59 PHE N N 15 124.262 . . . . . . . . 138 F N . 51404 1 456 . 1 . 1 60 60 ASP H H 1 8.608 . . . . . . . . 139 D H . 51404 1 457 . 1 . 1 60 60 ASP HA H 1 4.531 . . . . . . . . 139 D HA . 51404 1 458 . 1 . 1 60 60 ASP HB2 H 1 2.852 . . . . . . . . 139 D HB2 . 51404 1 459 . 1 . 1 60 60 ASP HB3 H 1 2.860 . . . . . . . . 139 D HB3 . 51404 1 460 . 1 . 1 60 60 ASP C C 13 174.701 . . . . . . . . 139 D C . 51404 1 461 . 1 . 1 60 60 ASP CA C 13 54.877 . . . . . . . . 139 D CA . 51404 1 462 . 1 . 1 60 60 ASP CB C 13 40.522 . . . . . . . . 139 D CB . 51404 1 463 . 1 . 1 60 60 ASP N N 15 116.230 . . . . . . . . 139 D N . 51404 1 464 . 1 . 1 61 61 ARG H H 1 8.210 . . . . . . . . 140 R H . 51404 1 465 . 1 . 1 61 61 ARG HA H 1 5.151 . . . . . . . . 140 R HA . 51404 1 466 . 1 . 1 61 61 ARG HB2 H 1 1.945 . . . . . . . . 140 R HB2 . 51404 1 467 . 1 . 1 61 61 ARG HB3 H 1 1.938 . . . . . . . . 140 R HB3 . 51404 1 468 . 1 . 1 61 61 ARG C C 13 174.688 . . . . . . . . 140 R C . 51404 1 469 . 1 . 1 61 61 ARG CA C 13 54.611 . . . . . . . . 140 R CA . 51404 1 470 . 1 . 1 61 61 ARG CB C 13 33.805 . . . . . . . . 140 R CB . 51404 1 471 . 1 . 1 61 61 ARG N N 15 117.891 . . . . . . . . 140 R N . 51404 1 472 . 1 . 1 62 62 LEU H H 1 8.423 . . . . . . . . 141 L H . 51404 1 473 . 1 . 1 62 62 LEU HA H 1 4.193 . . . . . . . . 141 L HA . 51404 1 474 . 1 . 1 62 62 LEU HB2 H 1 1.510 . . . . . . . . 141 L HB2 . 51404 1 475 . 1 . 1 62 62 LEU HB3 H 1 1.327 . . . . . . . . 141 L HB3 . 51404 1 476 . 1 . 1 62 62 LEU C C 13 174.498 . . . . . . . . 141 L C . 51404 1 477 . 1 . 1 62 62 LEU CA C 13 57.791 . . . . . . . . 141 L CA . 51404 1 478 . 1 . 1 62 62 LEU CB C 13 42.109 . . . . . . . . 141 L CB . 51404 1 479 . 1 . 1 62 62 LEU N N 15 123.266 . . . . . . . . 141 L N . 51404 1 480 . 1 . 1 63 63 GLU H H 1 9.481 . . . . . . . . 142 E H . 51404 1 481 . 1 . 1 63 63 GLU HA H 1 4.578 . . . . . . . . 142 E HA . 51404 1 482 . 1 . 1 63 63 GLU HB2 H 1 2.084 . . . . . . . . 142 E HB2 . 51404 1 483 . 1 . 1 63 63 GLU HB3 H 1 1.743 . . . . . . . . 142 E HB3 . 51404 1 484 . 1 . 1 63 63 GLU C C 13 174.825 . . . . . . . . 142 E C . 51404 1 485 . 1 . 1 63 63 GLU CA C 13 57.425 . . . . . . . . 142 E CA . 51404 1 486 . 1 . 1 63 63 GLU CB C 13 31.079 . . . . . . . . 142 E CB . 51404 1 487 . 1 . 1 63 63 GLU N N 15 129.809 . . . . . . . . 142 E N . 51404 1 488 . 1 . 1 64 64 THR H H 1 7.453 . . . . . . . . 143 T H . 51404 1 489 . 1 . 1 64 64 THR HA H 1 4.694 . . . . . . . . 143 T HA . 51404 1 490 . 1 . 1 64 64 THR HB H 1 3.932 . . . . . . . . 143 T HB . 51404 1 491 . 1 . 1 64 64 THR C C 13 173.118 . . . . . . . . 143 T C . 51404 1 492 . 1 . 1 64 64 THR CA C 13 60.307 . . . . . . . . 143 T CA . 51404 1 493 . 1 . 1 64 64 THR CB C 13 72.384 . . . . . . . . 143 T CB . 51404 1 494 . 1 . 1 64 64 THR N N 15 111.586 . . . . . . . . 143 T N . 51404 1 495 . 1 . 1 65 65 LEU HA H 1 4.466 . . . . . . . . 144 L HA . 51404 1 496 . 1 . 1 65 65 LEU HB2 H 1 1.824 . . . . . . . . 144 L HB2 . 51404 1 497 . 1 . 1 65 65 LEU HB3 H 1 1.109 . . . . . . . . 144 L HB3 . 51404 1 498 . 1 . 1 65 65 LEU C C 13 175.058 . . . . . . . . 144 L C . 51404 1 499 . 1 . 1 65 65 LEU CA C 13 55.137 . . . . . . . . 144 L CA . 51404 1 500 . 1 . 1 65 65 LEU CB C 13 44.249 . . . . . . . . 144 L CB . 51404 1 501 . 1 . 1 66 66 ILE H H 1 8.609 . . . . . . . . 145 I H . 51404 1 502 . 1 . 1 66 66 ILE HA H 1 4.179 . . . . . . . . 145 I HA . 51404 1 503 . 1 . 1 66 66 ILE HB H 1 1.789 . . . . . . . . 145 I HB . 51404 1 504 . 1 . 1 66 66 ILE C C 13 175.619 . . . . . . . . 145 I C . 51404 1 505 . 1 . 1 66 66 ILE CA C 13 63.029 . . . . . . . . 145 I CA . 51404 1 506 . 1 . 1 66 66 ILE CB C 13 37.588 . . . . . . . . 145 I CB . 51404 1 507 . 1 . 1 66 66 ILE N N 15 127.665 . . . . . . . . 145 I N . 51404 1 508 . 1 . 1 67 67 LEU H H 1 7.740 . . . . . . . . 146 L H . 51404 1 509 . 1 . 1 67 67 LEU HA H 1 4.509 . . . . . . . . 146 L HA . 51404 1 510 . 1 . 1 67 67 LEU HB2 H 1 1.782 . . . . . . . . 146 L HB2 . 51404 1 511 . 1 . 1 67 67 LEU HB3 H 1 1.522 . . . . . . . . 146 L HB3 . 51404 1 512 . 1 . 1 67 67 LEU C C 13 173.143 . . . . . . . . 146 L C . 51404 1 513 . 1 . 1 67 67 LEU CA C 13 55.409 . . . . . . . . 146 L CA . 51404 1 514 . 1 . 1 67 67 LEU CB C 13 46.699 . . . . . . . . 146 L CB . 51404 1 515 . 1 . 1 67 67 LEU N N 15 114.729 . . . . . . . . 146 L N . 51404 1 516 . 1 . 1 68 68 LEU H H 1 8.420 . . . . . . . . 147 L H . 51404 1 517 . 1 . 1 68 68 LEU HA H 1 5.487 . . . . . . . . 147 L HA . 51404 1 518 . 1 . 1 68 68 LEU HB2 H 1 1.629 . . . . . . . . 147 L HB2 . 51404 1 519 . 1 . 1 68 68 LEU HB3 H 1 1.599 . . . . . . . . 147 L HB3 . 51404 1 520 . 1 . 1 68 68 LEU C C 13 175.847 . . . . . . . . 147 L C . 51404 1 521 . 1 . 1 68 68 LEU CA C 13 54.084 . . . . . . . . 147 L CA . 51404 1 522 . 1 . 1 68 68 LEU CB C 13 46.558 . . . . . . . . 147 L CB . 51404 1 523 . 1 . 1 68 68 LEU N N 15 127.722 . . . . . . . . 147 L N . 51404 1 524 . 1 . 1 69 69 ARG H H 1 9.507 . . . . . . . . 148 R H . 51404 1 525 . 1 . 1 69 69 ARG HA H 1 4.848 . . . . . . . . 148 R HA . 51404 1 526 . 1 . 1 69 69 ARG HB2 H 1 2.007 . . . . . . . . 148 R HB2 . 51404 1 527 . 1 . 1 69 69 ARG HB3 H 1 0.975 . . . . . . . . 148 R HB3 . 51404 1 528 . 1 . 1 69 69 ARG C C 13 171.658 . . . . . . . . 148 R C . 51404 1 529 . 1 . 1 69 69 ARG CA C 13 55.740 . . . . . . . . 148 R CA . 51404 1 530 . 1 . 1 69 69 ARG CB C 13 36.832 . . . . . . . . 148 R CB . 51404 1 531 . 1 . 1 69 69 ARG N N 15 125.520 . . . . . . . . 148 R N . 51404 1 532 . 1 . 1 70 70 ALA H H 1 7.784 . . . . . . . . 149 A H . 51404 1 533 . 1 . 1 70 70 ALA HA H 1 5.029 . . . . . . . . 149 A HA . 51404 1 534 . 1 . 1 70 70 ALA HB1 H 1 0.760 . . . . . . . . 149 A HB . 51404 1 535 . 1 . 1 70 70 ALA HB2 H 1 0.760 . . . . . . . . 149 A HB . 51404 1 536 . 1 . 1 70 70 ALA HB3 H 1 0.760 . . . . . . . . 149 A HB . 51404 1 537 . 1 . 1 70 70 ALA C C 13 174.947 . . . . . . . . 149 A C . 51404 1 538 . 1 . 1 70 70 ALA CA C 13 49.086 . . . . . . . . 149 A CA . 51404 1 539 . 1 . 1 70 70 ALA CB C 13 20.444 . . . . . . . . 149 A CB . 51404 1 540 . 1 . 1 70 70 ALA N N 15 124.386 . . . . . . . . 149 A N . 51404 1 541 . 1 . 1 71 71 PHE H H 1 9.177 . . . . . . . . 150 F H . 51404 1 542 . 1 . 1 71 71 PHE HA H 1 5.662 . . . . . . . . 150 F HA . 51404 1 543 . 1 . 1 71 71 PHE HB2 H 1 2.924 . . . . . . . . 150 F HB2 . 51404 1 544 . 1 . 1 71 71 PHE HB3 H 1 2.802 . . . . . . . . 150 F HB3 . 51404 1 545 . 1 . 1 71 71 PHE C C 13 177.370 . . . . . . . . 150 F C . 51404 1 546 . 1 . 1 71 71 PHE CA C 13 56.085 . . . . . . . . 150 F CA . 51404 1 547 . 1 . 1 71 71 PHE CB C 13 42.904 . . . . . . . . 150 F CB . 51404 1 548 . 1 . 1 71 71 PHE N N 15 121.959 . . . . . . . . 150 F N . 51404 1 549 . 1 . 1 72 72 THR H H 1 9.391 . . . . . . . . 151 T H . 51404 1 550 . 1 . 1 72 72 THR HA H 1 4.961 . . . . . . . . 151 T HA . 51404 1 551 . 1 . 1 72 72 THR HB H 1 4.947 . . . . . . . . 151 T HB . 51404 1 552 . 1 . 1 72 72 THR C C 13 178.040 . . . . . . . . 151 T C . 51404 1 553 . 1 . 1 72 72 THR CA C 13 60.843 . . . . . . . . 151 T CA . 51404 1 554 . 1 . 1 72 72 THR CB C 13 71.137 . . . . . . . . 151 T CB . 51404 1 555 . 1 . 1 72 72 THR N N 15 111.706 . . . . . . . . 151 T N . 51404 1 556 . 1 . 1 73 73 GLU H H 1 9.229 . . . . . . . . 152 E H . 51404 1 557 . 1 . 1 73 73 GLU HA H 1 4.055 . . . . . . . . 152 E HA . 51404 1 558 . 1 . 1 73 73 GLU HB2 H 1 2.152 . . . . . . . . 152 E HB2 . 51404 1 559 . 1 . 1 73 73 GLU HB3 H 1 2.150 . . . . . . . . 152 E HB3 . 51404 1 560 . 1 . 1 73 73 GLU C C 13 177.574 . . . . . . . . 152 E C . 51404 1 561 . 1 . 1 73 73 GLU CA C 13 59.543 . . . . . . . . 152 E CA . 51404 1 562 . 1 . 1 73 73 GLU CB C 13 29.622 . . . . . . . . 152 E CB . 51404 1 563 . 1 . 1 73 73 GLU N N 15 123.122 . . . . . . . . 152 E N . 51404 1 564 . 1 . 1 74 74 GLU H H 1 8.130 . . . . . . . . 153 E H . 51404 1 565 . 1 . 1 74 74 GLU HA H 1 4.351 . . . . . . . . 153 E HA . 51404 1 566 . 1 . 1 74 74 GLU HB2 H 1 2.262 . . . . . . . . 153 E HB2 . 51404 1 567 . 1 . 1 74 74 GLU HB3 H 1 1.996 . . . . . . . . 153 E HB3 . 51404 1 568 . 1 . 1 74 74 GLU C C 13 176.955 . . . . . . . . 153 E C . 51404 1 569 . 1 . 1 74 74 GLU CA C 13 57.357 . . . . . . . . 153 E CA . 51404 1 570 . 1 . 1 74 74 GLU CB C 13 29.335 . . . . . . . . 153 E CB . 51404 1 571 . 1 . 1 74 74 GLU N N 15 115.909 . . . . . . . . 153 E N . 51404 1 572 . 1 . 1 75 75 GLY H H 1 8.146 . . . . . . . . 154 G H . 51404 1 573 . 1 . 1 75 75 GLY HA2 H 1 4.403 . . . . . . . . 154 G HA2 . 51404 1 574 . 1 . 1 75 75 GLY HA3 H 1 3.692 . . . . . . . . 154 G HA3 . 51404 1 575 . 1 . 1 75 75 GLY C C 13 173.691 . . . . . . . . 154 G C . 51404 1 576 . 1 . 1 75 75 GLY CA C 13 45.270 . . . . . . . . 154 G CA . 51404 1 577 . 1 . 1 75 75 GLY N N 15 107.988 . . . . . . . . 154 G N . 51404 1 578 . 1 . 1 76 76 ALA H H 1 7.395 . . . . . . . . 155 A H . 51404 1 579 . 1 . 1 76 76 ALA HA H 1 4.454 . . . . . . . . 155 A HA . 51404 1 580 . 1 . 1 76 76 ALA HB1 H 1 1.373 . . . . . . . . 155 A HB . 51404 1 581 . 1 . 1 76 76 ALA HB2 H 1 1.373 . . . . . . . . 155 A HB . 51404 1 582 . 1 . 1 76 76 ALA HB3 H 1 1.373 . . . . . . . . 155 A HB . 51404 1 583 . 1 . 1 76 76 ALA C C 13 176.838 . . . . . . . . 155 A C . 51404 1 584 . 1 . 1 76 76 ALA CA C 13 51.777 . . . . . . . . 155 A CA . 51404 1 585 . 1 . 1 76 76 ALA CB C 13 19.279 . . . . . . . . 155 A CB . 51404 1 586 . 1 . 1 76 76 ALA N N 15 123.098 . . . . . . . . 155 A N . 51404 1 587 . 1 . 1 77 77 ILE H H 1 8.214 . . . . . . . . 156 I H . 51404 1 588 . 1 . 1 77 77 ILE HA H 1 3.953 . . . . . . . . 156 I HA . 51404 1 589 . 1 . 1 77 77 ILE HB H 1 0.969 . . . . . . . . 156 I HB . 51404 1 590 . 1 . 1 77 77 ILE C C 13 176.341 . . . . . . . . 156 I C . 51404 1 591 . 1 . 1 77 77 ILE CA C 13 61.269 . . . . . . . . 156 I CA . 51404 1 592 . 1 . 1 77 77 ILE CB C 13 38.073 . . . . . . . . 156 I CB . 51404 1 593 . 1 . 1 77 77 ILE N N 15 122.868 . . . . . . . . 156 I N . 51404 1 594 . 1 . 1 78 78 VAL H H 1 8.172 . . . . . . . . 157 V H . 51404 1 595 . 1 . 1 78 78 VAL HA H 1 4.805 . . . . . . . . 157 V HA . 51404 1 596 . 1 . 1 78 78 VAL HB H 1 2.438 . . . . . . . . 157 V HB . 51404 1 597 . 1 . 1 78 78 VAL C C 13 174.293 . . . . . . . . 157 V C . 51404 1 598 . 1 . 1 78 78 VAL CA C 13 59.803 . . . . . . . . 157 V CA . 51404 1 599 . 1 . 1 78 78 VAL CB C 13 33.856 . . . . . . . . 157 V CB . 51404 1 600 . 1 . 1 78 78 VAL N N 15 114.673 . . . . . . . . 157 V N . 51404 1 601 . 1 . 1 79 79 GLY H H 1 6.740 . . . . . . . . 158 G H . 51404 1 602 . 1 . 1 79 79 GLY HA2 H 1 4.726 . . . . . . . . 158 G HA2 . 51404 1 603 . 1 . 1 79 79 GLY HA3 H 1 3.514 . . . . . . . . 158 G HA3 . 51404 1 604 . 1 . 1 79 79 GLY C C 13 171.057 . . . . . . . . 158 G C . 51404 1 605 . 1 . 1 79 79 GLY CA C 13 45.447 . . . . . . . . 158 G CA . 51404 1 606 . 1 . 1 79 79 GLY N N 15 106.161 . . . . . . . . 158 G N . 51404 1 607 . 1 . 1 80 80 GLU H H 1 9.461 . . . . . . . . 159 E H . 51404 1 608 . 1 . 1 80 80 GLU HA H 1 5.228 . . . . . . . . 159 E HA . 51404 1 609 . 1 . 1 80 80 GLU HB2 H 1 2.204 . . . . . . . . 159 E HB2 . 51404 1 610 . 1 . 1 80 80 GLU HB3 H 1 2.038 . . . . . . . . 159 E HB3 . 51404 1 611 . 1 . 1 80 80 GLU C C 13 174.100 . . . . . . . . 159 E C . 51404 1 612 . 1 . 1 80 80 GLU CA C 13 55.699 . . . . . . . . 159 E CA . 51404 1 613 . 1 . 1 80 80 GLU CB C 13 37.148 . . . . . . . . 159 E CB . 51404 1 614 . 1 . 1 80 80 GLU N N 15 120.944 . . . . . . . . 159 E N . 51404 1 615 . 1 . 1 81 81 ILE H H 1 9.042 . . . . . . . . 160 I H . 51404 1 616 . 1 . 1 81 81 ILE HA H 1 5.392 . . . . . . . . 160 I HA . 51404 1 617 . 1 . 1 81 81 ILE HB H 1 1.570 . . . . . . . . 160 I HB . 51404 1 618 . 1 . 1 81 81 ILE C C 13 173.935 . . . . . . . . 160 I C . 51404 1 619 . 1 . 1 81 81 ILE CA C 13 60.540 . . . . . . . . 160 I CA . 51404 1 620 . 1 . 1 81 81 ILE CB C 13 41.026 . . . . . . . . 160 I CB . 51404 1 621 . 1 . 1 81 81 ILE N N 15 124.018 . . . . . . . . 160 I N . 51404 1 622 . 1 . 1 82 82 SER H H 1 8.959 . . . . . . . . 161 S H . 51404 1 623 . 1 . 1 82 82 SER HA H 1 5.149 . . . . . . . . 161 S HA . 51404 1 624 . 1 . 1 82 82 SER HB2 H 1 3.998 . . . . . . . . 161 S HB2 . 51404 1 625 . 1 . 1 82 82 SER HB3 H 1 3.774 . . . . . . . . 161 S HB3 . 51404 1 626 . 1 . 1 82 82 SER C C 13 171.390 . . . . . . . . 161 S C . 51404 1 627 . 1 . 1 82 82 SER CA C 13 54.056 . . . . . . . . 161 S CA . 51404 1 628 . 1 . 1 82 82 SER CB C 13 65.167 . . . . . . . . 161 S CB . 51404 1 629 . 1 . 1 82 82 SER N N 15 119.577 . . . . . . . . 161 S N . 51404 1 630 . 1 . 1 83 83 PRO HA H 1 4.571 . . . . . . . . 162 P HA . 51404 1 631 . 1 . 1 83 83 PRO HB2 H 1 2.251 . . . . . . . . 162 P HB2 . 51404 1 632 . 1 . 1 83 83 PRO HB3 H 1 2.168 . . . . . . . . 162 P HB3 . 51404 1 633 . 1 . 1 83 83 PRO C C 13 177.119 . . . . . . . . 162 P C . 51404 1 634 . 1 . 1 83 83 PRO CA C 13 62.879 . . . . . . . . 162 P CA . 51404 1 635 . 1 . 1 83 83 PRO CB C 13 32.535 . . . . . . . . 162 P CB . 51404 1 636 . 1 . 1 84 84 LEU H H 1 8.109 . . . . . . . . 163 L H . 51404 1 637 . 1 . 1 84 84 LEU HA H 1 4.555 . . . . . . . . 163 L HA . 51404 1 638 . 1 . 1 84 84 LEU HB2 H 1 1.576 . . . . . . . . 163 L HB2 . 51404 1 639 . 1 . 1 84 84 LEU C C 13 176.367 . . . . . . . . 163 L C . 51404 1 640 . 1 . 1 84 84 LEU CA C 13 53.274 . . . . . . . . 163 L CA . 51404 1 641 . 1 . 1 84 84 LEU CB C 13 41.732 . . . . . . . . 163 L CB . 51404 1 642 . 1 . 1 84 84 LEU N N 15 125.475 . . . . . . . . 163 L N . 51404 1 643 . 1 . 1 85 85 PRO HA H 1 4.374 . . . . . . . . 164 P HA . 51404 1 644 . 1 . 1 85 85 PRO HB2 H 1 2.350 . . . . . . . . 164 P HB2 . 51404 1 645 . 1 . 1 85 85 PRO HB3 H 1 1.988 . . . . . . . . 164 P HB3 . 51404 1 646 . 1 . 1 85 85 PRO C C 13 177.166 . . . . . . . . 164 P C . 51404 1 647 . 1 . 1 85 85 PRO CA C 13 64.429 . . . . . . . . 164 P CA . 51404 1 648 . 1 . 1 85 85 PRO CB C 13 31.838 . . . . . . . . 164 P CB . 51404 1 649 . 1 . 1 86 86 SER H H 1 7.848 . . . . . . . . 165 S H . 51404 1 650 . 1 . 1 86 86 SER HA H 1 4.264 . . . . . . . . 165 S HA . 51404 1 651 . 1 . 1 86 86 SER HB2 H 1 4.020 . . . . . . . . 165 S HB2 . 51404 1 652 . 1 . 1 86 86 SER HB3 H 1 3.878 . . . . . . . . 165 S HB3 . 51404 1 653 . 1 . 1 86 86 SER C C 13 177.171 . . . . . . . . 165 S C . 51404 1 654 . 1 . 1 86 86 SER CA C 13 58.784 . . . . . . . . 165 S CA . 51404 1 655 . 1 . 1 86 86 SER CB C 13 62.785 . . . . . . . . 165 S CB . 51404 1 656 . 1 . 1 86 86 SER N N 15 109.823 . . . . . . . . 165 S N . 51404 1 657 . 1 . 1 87 87 LEU H H 1 7.650 . . . . . . . . 166 L H . 51404 1 658 . 1 . 1 87 87 LEU C C 13 173.686 . . . . . . . . 166 L C . 51404 1 659 . 1 . 1 87 87 LEU CB C 13 42.243 . . . . . . . . 166 L CB . 51404 1 660 . 1 . 1 87 87 LEU N N 15 122.813 . . . . . . . . 166 L N . 51404 1 661 . 1 . 1 88 88 PRO HA H 1 4.486 . . . . . . . . 167 P HA . 51404 1 662 . 1 . 1 88 88 PRO HB2 H 1 2.264 . . . . . . . . 167 P HB2 . 51404 1 663 . 1 . 1 88 88 PRO HB3 H 1 2.003 . . . . . . . . 167 P HB3 . 51404 1 664 . 1 . 1 88 88 PRO C C 13 177.376 . . . . . . . . 167 P C . 51404 1 665 . 1 . 1 88 88 PRO CA C 13 63.742 . . . . . . . . 167 P CA . 51404 1 666 . 1 . 1 88 88 PRO CB C 13 31.913 . . . . . . . . 167 P CB . 51404 1 667 . 1 . 1 89 89 GLY H H 1 8.132 . . . . . . . . 168 G H . 51404 1 668 . 1 . 1 89 89 GLY HA2 H 1 3.905 . . . . . . . . 168 G HA2 . 51404 1 669 . 1 . 1 89 89 GLY HA3 H 1 3.794 . . . . . . . . 168 G HA3 . 51404 1 670 . 1 . 1 89 89 GLY C C 13 172.739 . . . . . . . . 168 G C . 51404 1 671 . 1 . 1 89 89 GLY CA C 13 45.418 . . . . . . . . 168 G CA . 51404 1 672 . 1 . 1 89 89 GLY N N 15 107.136 . . . . . . . . 168 G N . 51404 1 673 . 1 . 1 90 90 HIS H H 1 7.569 . . . . . . . . 169 H H . 51404 1 674 . 1 . 1 90 90 HIS HA H 1 5.014 . . . . . . . . 169 H HA . 51404 1 675 . 1 . 1 90 90 HIS HB2 H 1 3.369 . . . . . . . . 169 H HB2 . 51404 1 676 . 1 . 1 90 90 HIS HB3 H 1 3.202 . . . . . . . . 169 H HB3 . 51404 1 677 . 1 . 1 90 90 HIS C C 13 174.106 . . . . . . . . 169 H C . 51404 1 678 . 1 . 1 90 90 HIS CA C 13 55.059 . . . . . . . . 169 H CA . 51404 1 679 . 1 . 1 90 90 HIS CB C 13 31.053 . . . . . . . . 169 H CB . 51404 1 680 . 1 . 1 90 90 HIS N N 15 115.919 . . . . . . . . 169 H N . 51404 1 681 . 1 . 1 91 91 THR H H 1 9.599 . . . . . . . . 170 T H . 51404 1 682 . 1 . 1 91 91 THR HA H 1 4.983 . . . . . . . . 170 T HA . 51404 1 683 . 1 . 1 91 91 THR HB H 1 4.759 . . . . . . . . 170 T HB . 51404 1 684 . 1 . 1 91 91 THR C C 13 176.390 . . . . . . . . 170 T C . 51404 1 685 . 1 . 1 91 91 THR CA C 13 59.645 . . . . . . . . 170 T CA . 51404 1 686 . 1 . 1 91 91 THR CB C 13 73.201 . . . . . . . . 170 T CB . 51404 1 687 . 1 . 1 91 91 THR N N 15 110.608 . . . . . . . . 170 T N . 51404 1 688 . 1 . 1 92 92 ALA H H 1 9.032 . . . . . . . . 171 A H . 51404 1 689 . 1 . 1 92 92 ALA HA H 1 3.962 . . . . . . . . 171 A HA . 51404 1 690 . 1 . 1 92 92 ALA HB1 H 1 1.653 . . . . . . . . 171 A HB . 51404 1 691 . 1 . 1 92 92 ALA HB2 H 1 1.653 . . . . . . . . 171 A HB . 51404 1 692 . 1 . 1 92 92 ALA HB3 H 1 1.653 . . . . . . . . 171 A HB . 51404 1 693 . 1 . 1 92 92 ALA C C 13 179.939 . . . . . . . . 171 A C . 51404 1 694 . 1 . 1 92 92 ALA CA C 13 55.643 . . . . . . . . 171 A CA . 51404 1 695 . 1 . 1 92 92 ALA CB C 13 18.216 . . . . . . . . 171 A CB . 51404 1 696 . 1 . 1 92 92 ALA N N 15 122.726 . . . . . . . . 171 A N . 51404 1 697 . 1 . 1 93 93 GLU H H 1 8.244 . . . . . . . . 172 E H . 51404 1 698 . 1 . 1 93 93 GLU HA H 1 3.933 . . . . . . . . 172 E HA . 51404 1 699 . 1 . 1 93 93 GLU HB2 H 1 1.990 . . . . . . . . 172 E HB2 . 51404 1 700 . 1 . 1 93 93 GLU HB3 H 1 1.964 . . . . . . . . 172 E HB3 . 51404 1 701 . 1 . 1 93 93 GLU C C 13 178.655 . . . . . . . . 172 E C . 51404 1 702 . 1 . 1 93 93 GLU CA C 13 59.796 . . . . . . . . 172 E CA . 51404 1 703 . 1 . 1 93 93 GLU CB C 13 29.067 . . . . . . . . 172 E CB . 51404 1 704 . 1 . 1 93 93 GLU N N 15 118.334 . . . . . . . . 172 E N . 51404 1 705 . 1 . 1 94 94 ASP H H 1 7.778 . . . . . . . . 173 D H . 51404 1 706 . 1 . 1 94 94 ASP HA H 1 4.424 . . . . . . . . 173 D HA . 51404 1 707 . 1 . 1 94 94 ASP HB2 H 1 3.198 . . . . . . . . 173 D HB2 . 51404 1 708 . 1 . 1 94 94 ASP HB3 H 1 2.533 . . . . . . . . 173 D HB3 . 51404 1 709 . 1 . 1 94 94 ASP C C 13 179.504 . . . . . . . . 173 D C . 51404 1 710 . 1 . 1 94 94 ASP CA C 13 57.668 . . . . . . . . 173 D CA . 51404 1 711 . 1 . 1 94 94 ASP CB C 13 41.244 . . . . . . . . 173 D CB . 51404 1 712 . 1 . 1 94 94 ASP N N 15 119.617 . . . . . . . . 173 D N . 51404 1 713 . 1 . 1 95 95 VAL H H 1 7.755 . . . . . . . . 174 V H . 51404 1 714 . 1 . 1 95 95 VAL HA H 1 3.200 . . . . . . . . 174 V HA . 51404 1 715 . 1 . 1 95 95 VAL HB H 1 2.205 . . . . . . . . 174 V HB . 51404 1 716 . 1 . 1 95 95 VAL C C 13 176.573 . . . . . . . . 174 V C . 51404 1 717 . 1 . 1 95 95 VAL CA C 13 67.064 . . . . . . . . 174 V CA . 51404 1 718 . 1 . 1 95 95 VAL CB C 13 31.282 . . . . . . . . 174 V CB . 51404 1 719 . 1 . 1 95 95 VAL N N 15 120.438 . . . . . . . . 174 V N . 51404 1 720 . 1 . 1 96 96 LYS H H 1 8.383 . . . . . . . . 175 K H . 51404 1 721 . 1 . 1 96 96 LYS HA H 1 3.666 . . . . . . . . 175 K HA . 51404 1 722 . 1 . 1 96 96 LYS HB2 H 1 1.816 . . . . . . . . 175 K HB2 . 51404 1 723 . 1 . 1 96 96 LYS HB3 H 1 1.804 . . . . . . . . 175 K HB3 . 51404 1 724 . 1 . 1 96 96 LYS C C 13 179.364 . . . . . . . . 175 K C . 51404 1 725 . 1 . 1 96 96 LYS CA C 13 60.476 . . . . . . . . 175 K CA . 51404 1 726 . 1 . 1 96 96 LYS CB C 13 32.130 . . . . . . . . 175 K CB . 51404 1 727 . 1 . 1 96 96 LYS N N 15 120.636 . . . . . . . . 175 K N . 51404 1 728 . 1 . 1 97 97 ASN H H 1 8.259 . . . . . . . . 176 N H . 51404 1 729 . 1 . 1 97 97 ASN HA H 1 4.431 . . . . . . . . 176 N HA . 51404 1 730 . 1 . 1 97 97 ASN HB2 H 1 2.855 . . . . . . . . 176 N HB2 . 51404 1 731 . 1 . 1 97 97 ASN HB3 H 1 2.812 . . . . . . . . 176 N HB3 . 51404 1 732 . 1 . 1 97 97 ASN C C 13 177.666 . . . . . . . . 176 N C . 51404 1 733 . 1 . 1 97 97 ASN CA C 13 56.058 . . . . . . . . 176 N CA . 51404 1 734 . 1 . 1 97 97 ASN CB C 13 38.217 . . . . . . . . 176 N CB . 51404 1 735 . 1 . 1 97 97 ASN N N 15 117.329 . . . . . . . . 176 N N . 51404 1 736 . 1 . 1 98 98 ALA H H 1 8.099 . . . . . . . . 177 A H . 51404 1 737 . 1 . 1 98 98 ALA HA H 1 3.884 . . . . . . . . 177 A HA . 51404 1 738 . 1 . 1 98 98 ALA HB1 H 1 1.416 . . . . . . . . 177 A HB . 51404 1 739 . 1 . 1 98 98 ALA HB2 H 1 1.416 . . . . . . . . 177 A HB . 51404 1 740 . 1 . 1 98 98 ALA HB3 H 1 1.416 . . . . . . . . 177 A HB . 51404 1 741 . 1 . 1 98 98 ALA C C 13 178.660 . . . . . . . . 177 A C . 51404 1 742 . 1 . 1 98 98 ALA CA C 13 55.392 . . . . . . . . 177 A CA . 51404 1 743 . 1 . 1 98 98 ALA CB C 13 19.533 . . . . . . . . 177 A CB . 51404 1 744 . 1 . 1 98 98 ALA N N 15 122.595 . . . . . . . . 177 A N . 51404 1 745 . 1 . 1 99 99 VAL H H 1 8.827 . . . . . . . . 178 V H . 51404 1 746 . 1 . 1 99 99 VAL HA H 1 3.195 . . . . . . . . 178 V HA . 51404 1 747 . 1 . 1 99 99 VAL HB H 1 2.090 . . . . . . . . 178 V HB . 51404 1 748 . 1 . 1 99 99 VAL C C 13 177.463 . . . . . . . . 178 V C . 51404 1 749 . 1 . 1 99 99 VAL CA C 13 67.180 . . . . . . . . 178 V CA . 51404 1 750 . 1 . 1 99 99 VAL CB C 13 30.959 . . . . . . . . 178 V CB . 51404 1 751 . 1 . 1 99 99 VAL N N 15 119.225 . . . . . . . . 178 V N . 51404 1 752 . 1 . 1 100 100 GLY H H 1 8.013 . . . . . . . . 179 G H . 51404 1 753 . 1 . 1 100 100 GLY HA2 H 1 4.053 . . . . . . . . 179 G HA2 . 51404 1 754 . 1 . 1 100 100 GLY HA3 H 1 3.681 . . . . . . . . 179 G HA3 . 51404 1 755 . 1 . 1 100 100 GLY C C 13 177.304 . . . . . . . . 179 G C . 51404 1 756 . 1 . 1 100 100 GLY CA C 13 47.555 . . . . . . . . 179 G CA . 51404 1 757 . 1 . 1 100 100 GLY N N 15 106.182 . . . . . . . . 179 G N . 51404 1 758 . 1 . 1 101 101 VAL H H 1 7.728 . . . . . . . . 180 V H . 51404 1 759 . 1 . 1 101 101 VAL HA H 1 3.694 . . . . . . . . 180 V HA . 51404 1 760 . 1 . 1 101 101 VAL HB H 1 2.209 . . . . . . . . 180 V HB . 51404 1 761 . 1 . 1 101 101 VAL C C 13 179.111 . . . . . . . . 180 V C . 51404 1 762 . 1 . 1 101 101 VAL CA C 13 66.010 . . . . . . . . 180 V CA . 51404 1 763 . 1 . 1 101 101 VAL CB C 13 31.494 . . . . . . . . 180 V CB . 51404 1 764 . 1 . 1 101 101 VAL N N 15 123.621 . . . . . . . . 180 V N . 51404 1 765 . 1 . 1 102 102 LEU H H 1 8.008 . . . . . . . . 181 L H . 51404 1 766 . 1 . 1 102 102 LEU HA H 1 4.006 . . . . . . . . 181 L HA . 51404 1 767 . 1 . 1 102 102 LEU HB2 H 1 1.939 . . . . . . . . 181 L HB2 . 51404 1 768 . 1 . 1 102 102 LEU HB3 H 1 1.321 . . . . . . . . 181 L HB3 . 51404 1 769 . 1 . 1 102 102 LEU C C 13 177.464 . . . . . . . . 181 L C . 51404 1 770 . 1 . 1 102 102 LEU CA C 13 58.156 . . . . . . . . 181 L CA . 51404 1 771 . 1 . 1 102 102 LEU CB C 13 41.775 . . . . . . . . 181 L CB . 51404 1 772 . 1 . 1 102 102 LEU N N 15 122.618 . . . . . . . . 181 L N . 51404 1 773 . 1 . 1 103 103 ILE H H 1 8.997 . . . . . . . . 182 I H . 51404 1 774 . 1 . 1 103 103 ILE HA H 1 3.282 . . . . . . . . 182 I HA . 51404 1 775 . 1 . 1 103 103 ILE HB H 1 1.617 . . . . . . . . 182 I HB . 51404 1 776 . 1 . 1 103 103 ILE C C 13 178.014 . . . . . . . . 182 I C . 51404 1 777 . 1 . 1 103 103 ILE CA C 13 67.381 . . . . . . . . 182 I CA . 51404 1 778 . 1 . 1 103 103 ILE CB C 13 37.843 . . . . . . . . 182 I CB . 51404 1 779 . 1 . 1 103 103 ILE N N 15 118.020 . . . . . . . . 182 I N . 51404 1 780 . 1 . 1 104 104 GLY H H 1 8.215 . . . . . . . . 183 G H . 51404 1 781 . 1 . 1 104 104 GLY HA2 H 1 3.887 . . . . . . . . 183 G HA2 . 51404 1 782 . 1 . 1 104 104 GLY HA3 H 1 3.880 . . . . . . . . 183 G HA3 . 51404 1 783 . 1 . 1 104 104 GLY C C 13 177.418 . . . . . . . . 183 G C . 51404 1 784 . 1 . 1 104 104 GLY CA C 13 47.121 . . . . . . . . 183 G CA . 51404 1 785 . 1 . 1 104 104 GLY N N 15 105.201 . . . . . . . . 183 G N . 51404 1 786 . 1 . 1 105 105 GLY H H 1 8.144 . . . . . . . . 184 G H . 51404 1 787 . 1 . 1 105 105 GLY HA2 H 1 3.877 . . . . . . . . 184 G HA2 . 51404 1 788 . 1 . 1 105 105 GLY HA3 H 1 3.675 . . . . . . . . 184 G HA3 . 51404 1 789 . 1 . 1 105 105 GLY C C 13 176.152 . . . . . . . . 184 G C . 51404 1 790 . 1 . 1 105 105 GLY CA C 13 46.992 . . . . . . . . 184 G CA . 51404 1 791 . 1 . 1 105 105 GLY N N 15 109.340 . . . . . . . . 184 G N . 51404 1 792 . 1 . 1 106 106 LEU H H 1 8.266 . . . . . . . . 185 L H . 51404 1 793 . 1 . 1 106 106 LEU HA H 1 4.185 . . . . . . . . 185 L HA . 51404 1 794 . 1 . 1 106 106 LEU HB2 H 1 1.926 . . . . . . . . 185 L HB2 . 51404 1 795 . 1 . 1 106 106 LEU HB3 H 1 0.929 . . . . . . . . 185 L HB3 . 51404 1 796 . 1 . 1 106 106 LEU C C 13 181.833 . . . . . . . . 185 L C . 51404 1 797 . 1 . 1 106 106 LEU CA C 13 57.626 . . . . . . . . 185 L CA . 51404 1 798 . 1 . 1 106 106 LEU CB C 13 42.704 . . . . . . . . 185 L CB . 51404 1 799 . 1 . 1 106 106 LEU N N 15 121.869 . . . . . . . . 185 L N . 51404 1 800 . 1 . 1 107 107 GLU H H 1 9.392 . . . . . . . . 186 E H . 51404 1 801 . 1 . 1 107 107 GLU HA H 1 4.376 . . . . . . . . 186 E HA . 51404 1 802 . 1 . 1 107 107 GLU HB2 H 1 2.168 . . . . . . . . 186 E HB2 . 51404 1 803 . 1 . 1 107 107 GLU HB3 H 1 2.010 . . . . . . . . 186 E HB3 . 51404 1 804 . 1 . 1 107 107 GLU C C 13 180.094 . . . . . . . . 186 E C . 51404 1 805 . 1 . 1 107 107 GLU CA C 13 59.638 . . . . . . . . 186 E CA . 51404 1 806 . 1 . 1 107 107 GLU CB C 13 29.424 . . . . . . . . 186 E CB . 51404 1 807 . 1 . 1 107 107 GLU N N 15 122.352 . . . . . . . . 186 E N . 51404 1 808 . 1 . 1 108 108 ALA H H 1 7.711 . . . . . . . . 187 A H . 51404 1 809 . 1 . 1 108 108 ALA HA H 1 4.258 . . . . . . . . 187 A HA . 51404 1 810 . 1 . 1 108 108 ALA HB1 H 1 1.519 . . . . . . . . 187 A HB . 51404 1 811 . 1 . 1 108 108 ALA HB2 H 1 1.519 . . . . . . . . 187 A HB . 51404 1 812 . 1 . 1 108 108 ALA HB3 H 1 1.519 . . . . . . . . 187 A HB . 51404 1 813 . 1 . 1 108 108 ALA C C 13 177.739 . . . . . . . . 187 A C . 51404 1 814 . 1 . 1 108 108 ALA CA C 13 54.374 . . . . . . . . 187 A CA . 51404 1 815 . 1 . 1 108 108 ALA CB C 13 17.831 . . . . . . . . 187 A CB . 51404 1 816 . 1 . 1 108 108 ALA N N 15 122.228 . . . . . . . . 187 A N . 51404 1 817 . 1 . 1 109 109 ASN H H 1 6.944 . . . . . . . . 188 N H . 51404 1 818 . 1 . 1 109 109 ASN HA H 1 5.093 . . . . . . . . 188 N HA . 51404 1 819 . 1 . 1 109 109 ASN HB2 H 1 3.640 . . . . . . . . 188 N HB2 . 51404 1 820 . 1 . 1 109 109 ASN HB3 H 1 2.431 . . . . . . . . 188 N HB3 . 51404 1 821 . 1 . 1 109 109 ASN C C 13 172.963 . . . . . . . . 188 N C . 51404 1 822 . 1 . 1 109 109 ASN CA C 13 51.740 . . . . . . . . 188 N CA . 51404 1 823 . 1 . 1 109 109 ASN CB C 13 38.375 . . . . . . . . 188 N CB . 51404 1 824 . 1 . 1 109 109 ASN N N 15 116.968 . . . . . . . . 188 N N . 51404 1 825 . 1 . 1 110 110 ASP H H 1 7.821 . . . . . . . . 189 D H . 51404 1 826 . 1 . 1 110 110 ASP HA H 1 4.346 . . . . . . . . 189 D HA . 51404 1 827 . 1 . 1 110 110 ASP HB2 H 1 3.080 . . . . . . . . 189 D HB2 . 51404 1 828 . 1 . 1 110 110 ASP HB3 H 1 2.884 . . . . . . . . 189 D HB3 . 51404 1 829 . 1 . 1 110 110 ASP C C 13 175.228 . . . . . . . . 189 D C . 51404 1 830 . 1 . 1 110 110 ASP CA C 13 56.158 . . . . . . . . 189 D CA . 51404 1 831 . 1 . 1 110 110 ASP CB C 13 38.125 . . . . . . . . 189 D CB . 51404 1 832 . 1 . 1 110 110 ASP N N 15 111.767 . . . . . . . . 189 D N . 51404 1 833 . 1 . 1 111 111 ASN H H 1 7.143 . . . . . . . . 190 N H . 51404 1 834 . 1 . 1 111 111 ASN HA H 1 5.303 . . . . . . . . 190 N HA . 51404 1 835 . 1 . 1 111 111 ASN HB2 H 1 2.425 . . . . . . . . 190 N HB2 . 51404 1 836 . 1 . 1 111 111 ASN HB3 H 1 1.919 . . . . . . . . 190 N HB3 . 51404 1 837 . 1 . 1 111 111 ASN C C 13 175.244 . . . . . . . . 190 N C . 51404 1 838 . 1 . 1 111 111 ASN CA C 13 52.904 . . . . . . . . 190 N CA . 51404 1 839 . 1 . 1 111 111 ASN CB C 13 40.444 . . . . . . . . 190 N CB . 51404 1 840 . 1 . 1 111 111 ASN N N 15 112.838 . . . . . . . . 190 N N . 51404 1 841 . 1 . 1 112 112 THR H H 1 8.789 . . . . . . . . 191 T H . 51404 1 842 . 1 . 1 112 112 THR HA H 1 4.548 . . . . . . . . 191 T HA . 51404 1 843 . 1 . 1 112 112 THR HB H 1 4.185 . . . . . . . . 191 T HB . 51404 1 844 . 1 . 1 112 112 THR C C 13 173.694 . . . . . . . . 191 T C . 51404 1 845 . 1 . 1 112 112 THR CA C 13 62.055 . . . . . . . . 191 T CA . 51404 1 846 . 1 . 1 112 112 THR CB C 13 69.767 . . . . . . . . 191 T CB . 51404 1 847 . 1 . 1 112 112 THR N N 15 119.009 . . . . . . . . 191 T N . 51404 1 848 . 1 . 1 113 113 VAL H H 1 9.366 . . . . . . . . 192 V H . 51404 1 849 . 1 . 1 113 113 VAL HA H 1 4.661 . . . . . . . . 192 V HA . 51404 1 850 . 1 . 1 113 113 VAL HB H 1 1.903 . . . . . . . . 192 V HB . 51404 1 851 . 1 . 1 113 113 VAL C C 13 174.758 . . . . . . . . 192 V C . 51404 1 852 . 1 . 1 113 113 VAL CA C 13 61.375 . . . . . . . . 192 V CA . 51404 1 853 . 1 . 1 113 113 VAL CB C 13 33.425 . . . . . . . . 192 V CB . 51404 1 854 . 1 . 1 113 113 VAL N N 15 127.168 . . . . . . . . 192 V N . 51404 1 855 . 1 . 1 114 114 ARG H H 1 8.998 . . . . . . . . 193 R H . 51404 1 856 . 1 . 1 114 114 ARG HA H 1 4.759 . . . . . . . . 193 R HA . 51404 1 857 . 1 . 1 114 114 ARG HB2 H 1 1.774 . . . . . . . . 193 R HB2 . 51404 1 858 . 1 . 1 114 114 ARG HB3 H 1 1.757 . . . . . . . . 193 R HB3 . 51404 1 859 . 1 . 1 114 114 ARG C C 13 174.718 . . . . . . . . 193 R C . 51404 1 860 . 1 . 1 114 114 ARG CA C 13 53.844 . . . . . . . . 193 R CA . 51404 1 861 . 1 . 1 114 114 ARG CB C 13 33.004 . . . . . . . . 193 R CB . 51404 1 862 . 1 . 1 114 114 ARG N N 15 127.824 . . . . . . . . 193 R N . 51404 1 863 . 1 . 1 115 115 VAL H H 1 8.655 . . . . . . . . 194 V H . 51404 1 864 . 1 . 1 115 115 VAL HA H 1 4.388 . . . . . . . . 194 V HA . 51404 1 865 . 1 . 1 115 115 VAL HB H 1 2.034 . . . . . . . . 194 V HB . 51404 1 866 . 1 . 1 115 115 VAL C C 13 175.793 . . . . . . . . 194 V C . 51404 1 867 . 1 . 1 115 115 VAL CA C 13 60.752 . . . . . . . . 194 V CA . 51404 1 868 . 1 . 1 115 115 VAL CB C 13 33.776 . . . . . . . . 194 V CB . 51404 1 869 . 1 . 1 115 115 VAL N N 15 118.039 . . . . . . . . 194 V N . 51404 1 870 . 1 . 1 116 116 SER H H 1 7.880 . . . . . . . . 195 S H . 51404 1 871 . 1 . 1 116 116 SER HA H 1 4.348 . . . . . . . . 195 S HA . 51404 1 872 . 1 . 1 116 116 SER HB2 H 1 4.431 . . . . . . . . 195 S HB2 . 51404 1 873 . 1 . 1 116 116 SER HB3 H 1 4.207 . . . . . . . . 195 S HB3 . 51404 1 874 . 1 . 1 116 116 SER C C 13 174.402 . . . . . . . . 195 S C . 51404 1 875 . 1 . 1 116 116 SER CA C 13 58.321 . . . . . . . . 195 S CA . 51404 1 876 . 1 . 1 116 116 SER CB C 13 64.036 . . . . . . . . 195 S CB . 51404 1 877 . 1 . 1 116 116 SER N N 15 120.721 . . . . . . . . 195 S N . 51404 1 878 . 1 . 1 117 117 GLU H H 1 9.122 . . . . . . . . 196 E H . 51404 1 879 . 1 . 1 117 117 GLU HA H 1 4.002 . . . . . . . . 196 E HA . 51404 1 880 . 1 . 1 117 117 GLU HB2 H 1 2.112 . . . . . . . . 196 E HB2 . 51404 1 881 . 1 . 1 117 117 GLU HB3 H 1 2.117 . . . . . . . . 196 E HB3 . 51404 1 882 . 1 . 1 117 117 GLU C C 13 179.171 . . . . . . . . 196 E C . 51404 1 883 . 1 . 1 117 117 GLU CA C 13 59.777 . . . . . . . . 196 E CA . 51404 1 884 . 1 . 1 117 117 GLU CB C 13 29.569 . . . . . . . . 196 E CB . 51404 1 885 . 1 . 1 117 117 GLU N N 15 122.931 . . . . . . . . 196 E N . 51404 1 886 . 1 . 1 118 118 THR H H 1 8.213 . . . . . . . . 197 T H . 51404 1 887 . 1 . 1 118 118 THR HA H 1 4.069 . . . . . . . . 197 T HA . 51404 1 888 . 1 . 1 118 118 THR HB H 1 4.435 . . . . . . . . 197 T HB . 51404 1 889 . 1 . 1 118 118 THR C C 13 179.169 . . . . . . . . 197 T C . 51404 1 890 . 1 . 1 118 118 THR CA C 13 65.263 . . . . . . . . 197 T CA . 51404 1 891 . 1 . 1 118 118 THR CB C 13 67.314 . . . . . . . . 197 T CB . 51404 1 892 . 1 . 1 118 118 THR N N 15 113.279 . . . . . . . . 197 T N . 51404 1 893 . 1 . 1 119 119 LEU H H 1 7.990 . . . . . . . . 198 L H . 51404 1 894 . 1 . 1 119 119 LEU HA H 1 3.955 . . . . . . . . 198 L HA . 51404 1 895 . 1 . 1 119 119 LEU HB2 H 1 1.914 . . . . . . . . 198 L HB2 . 51404 1 896 . 1 . 1 119 119 LEU HB3 H 1 1.268 . . . . . . . . 198 L HB3 . 51404 1 897 . 1 . 1 119 119 LEU C C 13 179.664 . . . . . . . . 198 L C . 51404 1 898 . 1 . 1 119 119 LEU CA C 13 57.888 . . . . . . . . 198 L CA . 51404 1 899 . 1 . 1 119 119 LEU CB C 13 42.466 . . . . . . . . 198 L CB . 51404 1 900 . 1 . 1 119 119 LEU N N 15 123.674 . . . . . . . . 198 L N . 51404 1 901 . 1 . 1 120 120 GLN H H 1 8.533 . . . . . . . . 199 Q H . 51404 1 902 . 1 . 1 120 120 GLN HA H 1 4.074 . . . . . . . . 199 Q HA . 51404 1 903 . 1 . 1 120 120 GLN HB2 H 1 2.123 . . . . . . . . 199 Q HB2 . 51404 1 904 . 1 . 1 120 120 GLN HB3 H 1 2.148 . . . . . . . . 199 Q HB3 . 51404 1 905 . 1 . 1 120 120 GLN C C 13 177.403 . . . . . . . . 199 Q C . 51404 1 906 . 1 . 1 120 120 GLN CA C 13 59.235 . . . . . . . . 199 Q CA . 51404 1 907 . 1 . 1 120 120 GLN CB C 13 29.042 . . . . . . . . 199 Q CB . 51404 1 908 . 1 . 1 120 120 GLN N N 15 119.287 . . . . . . . . 199 Q N . 51404 1 909 . 1 . 1 121 121 ARG H H 1 7.623 . . . . . . . . 200 R H . 51404 1 910 . 1 . 1 121 121 ARG HA H 1 3.925 . . . . . . . . 200 R HA . 51404 1 911 . 1 . 1 121 121 ARG HB2 H 1 1.674 . . . . . . . . 200 R HB2 . 51404 1 912 . 1 . 1 121 121 ARG HB3 H 1 1.446 . . . . . . . . 200 R HB3 . 51404 1 913 . 1 . 1 121 121 ARG C C 13 177.842 . . . . . . . . 200 R C . 51404 1 914 . 1 . 1 121 121 ARG CA C 13 58.369 . . . . . . . . 200 R CA . 51404 1 915 . 1 . 1 121 121 ARG CB C 13 30.408 . . . . . . . . 200 R CB . 51404 1 916 . 1 . 1 121 121 ARG N N 15 116.195 . . . . . . . . 200 R N . 51404 1 917 . 1 . 1 122 122 PHE H H 1 7.652 . . . . . . . . 201 F H . 51404 1 918 . 1 . 1 122 122 PHE HA H 1 4.719 . . . . . . . . 201 F HA . 51404 1 919 . 1 . 1 122 122 PHE HB2 H 1 3.090 . . . . . . . . 201 F HB2 . 51404 1 920 . 1 . 1 122 122 PHE HB3 H 1 2.667 . . . . . . . . 201 F HB3 . 51404 1 921 . 1 . 1 122 122 PHE C C 13 175.849 . . . . . . . . 201 F C . 51404 1 922 . 1 . 1 122 122 PHE CA C 13 59.660 . . . . . . . . 201 F CA . 51404 1 923 . 1 . 1 122 122 PHE CB C 13 41.219 . . . . . . . . 201 F CB . 51404 1 924 . 1 . 1 122 122 PHE N N 15 112.853 . . . . . . . . 201 F N . 51404 1 925 . 1 . 1 123 123 ALA H H 1 8.467 . . . . . . . . 202 A H . 51404 1 926 . 1 . 1 123 123 ALA HA H 1 4.542 . . . . . . . . 202 A HA . 51404 1 927 . 1 . 1 123 123 ALA HB1 H 1 1.031 . . . . . . . . 202 A HB . 51404 1 928 . 1 . 1 123 123 ALA HB2 H 1 1.031 . . . . . . . . 202 A HB . 51404 1 929 . 1 . 1 123 123 ALA HB3 H 1 1.031 . . . . . . . . 202 A HB . 51404 1 930 . 1 . 1 123 123 ALA C C 13 175.674 . . . . . . . . 202 A C . 51404 1 931 . 1 . 1 123 123 ALA CA C 13 53.009 . . . . . . . . 202 A CA . 51404 1 932 . 1 . 1 123 123 ALA CB C 13 20.553 . . . . . . . . 202 A CB . 51404 1 933 . 1 . 1 123 123 ALA N N 15 120.969 . . . . . . . . 202 A N . 51404 1 934 . 1 . 1 124 124 TRP H H 1 8.008 . . . . . . . . 203 W H . 51404 1 935 . 1 . 1 124 124 TRP HA H 1 4.722 . . . . . . . . 203 W HA . 51404 1 936 . 1 . 1 124 124 TRP HB2 H 1 3.203 . . . . . . . . 203 W HB2 . 51404 1 937 . 1 . 1 124 124 TRP HB3 H 1 3.044 . . . . . . . . 203 W HB3 . 51404 1 938 . 1 . 1 124 124 TRP C C 13 174.707 . . . . . . . . 203 W C . 51404 1 939 . 1 . 1 124 124 TRP CA C 13 57.357 . . . . . . . . 203 W CA . 51404 1 940 . 1 . 1 124 124 TRP CB C 13 30.433 . . . . . . . . 203 W CB . 51404 1 941 . 1 . 1 124 124 TRP N N 15 119.451 . . . . . . . . 203 W N . 51404 1 942 . 1 . 1 125 125 ARG H H 1 7.674 . . . . . . . . 204 R H . 51404 1 943 . 1 . 1 125 125 ARG HA H 1 4.351 . . . . . . . . 204 R HA . 51404 1 944 . 1 . 1 125 125 ARG HB2 H 1 1.810 . . . . . . . . 204 R HB2 . 51404 1 945 . 1 . 1 125 125 ARG HB3 H 1 1.671 . . . . . . . . 204 R HB3 . 51404 1 946 . 1 . 1 125 125 ARG C C 13 175.972 . . . . . . . . 204 R C . 51404 1 947 . 1 . 1 125 125 ARG CA C 13 55.645 . . . . . . . . 204 R CA . 51404 1 948 . 1 . 1 125 125 ARG CB C 13 30.943 . . . . . . . . 204 R CB . 51404 1 949 . 1 . 1 125 125 ARG N N 15 121.224 . . . . . . . . 204 R N . 51404 1 950 . 1 . 1 126 126 SER H H 1 8.334 . . . . . . . . 205 S H . 51404 1 951 . 1 . 1 126 126 SER HA H 1 4.355 . . . . . . . . 205 S HA . 51404 1 952 . 1 . 1 126 126 SER HB2 H 1 3.813 . . . . . . . . 205 S HB2 . 51404 1 953 . 1 . 1 126 126 SER HB3 H 1 3.825 . . . . . . . . 205 S HB3 . 51404 1 954 . 1 . 1 126 126 SER C C 13 173.722 . . . . . . . . 205 S C . 51404 1 955 . 1 . 1 126 126 SER CA C 13 58.283 . . . . . . . . 205 S CA . 51404 1 956 . 1 . 1 126 126 SER CB C 13 63.882 . . . . . . . . 205 S CB . 51404 1 957 . 1 . 1 126 126 SER N N 15 117.721 . . . . . . . . 205 S N . 51404 1 958 . 1 . 1 127 127 SER H H 1 7.958 . . . . . . . . 206 S H . 51404 1 959 . 1 . 1 127 127 SER HA H 1 4.228 . . . . . . . . 206 S HA . 51404 1 960 . 1 . 1 127 127 SER HB2 H 1 3.355 . . . . . . . . 206 S HB2 . 51404 1 961 . 1 . 1 127 127 SER HB3 H 1 3.201 . . . . . . . . 206 S HB3 . 51404 1 962 . 1 . 1 127 127 SER C C 13 178.583 . . . . . . . . 206 S C . 51404 1 963 . 1 . 1 127 127 SER CA C 13 59.744 . . . . . . . . 206 S CA . 51404 1 964 . 1 . 1 127 127 SER CB C 13 64.695 . . . . . . . . 206 S CB . 51404 1 965 . 1 . 1 127 127 SER N N 15 123.045 . . . . . . . . 206 S N . 51404 1 stop_ save_