data_51403 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51403 _Entry.Title ; Backbone chemical shifts of VN NS1 W182A 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 (A/environment/Viet Nam/1203/2004 (H5N1))' _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 51403 2 Jae-Hyun Cho . . . 0000-0002-6190-6151 51403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 51403 '15N chemical shifts' 121 51403 '1H chemical shifts' 470 51403 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 . 51403 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51404 'Backbone chemical shifts of PR8 NS1 W187A effector domain' 51403 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51403 _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. . . . 51403 1 2 Alyssa Dubrow A. . . . 51403 1 3 Bryan Zuniga B. . . . 51403 1 4 Baoyu Zhao B. . . . 51403 1 5 Noah Sherer N. . . . 51403 1 6 Abhishek Bastiray A. . . . 51403 1 7 Pingwei Li P. . . . 51403 1 8 Jae-Hyun Cho J. H. . . 51403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51403 _Assembly.ID 1 _Assembly.Name 'VN 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 . . . 51403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51403 _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 ; MPASRYLTDMTLEEMSRDWF MLMPKQKVAGSLCIKMDQAI MDKTIILKANFSVIFDRLET LILLRAFTEEGAIVGEISPL PSLPGHTGEDVKNAIGVLIG GLEANDNTVRVTETIQRFAW RNSDEDGR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 79,M _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 128 _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 79 MET . 51403 1 2 80 PRO . 51403 1 3 81 ALA . 51403 1 4 82 SER . 51403 1 5 83 ARG . 51403 1 6 84 TYR . 51403 1 7 85 LEU . 51403 1 8 86 THR . 51403 1 9 87 ASP . 51403 1 10 88 MET . 51403 1 11 89 THR . 51403 1 12 90 LEU . 51403 1 13 91 GLU . 51403 1 14 92 GLU . 51403 1 15 93 MET . 51403 1 16 94 SER . 51403 1 17 95 ARG . 51403 1 18 96 ASP . 51403 1 19 97 TRP . 51403 1 20 98 PHE . 51403 1 21 99 MET . 51403 1 22 100 LEU . 51403 1 23 101 MET . 51403 1 24 102 PRO . 51403 1 25 103 LYS . 51403 1 26 104 GLN . 51403 1 27 105 LYS . 51403 1 28 106 VAL . 51403 1 29 107 ALA . 51403 1 30 108 GLY . 51403 1 31 109 SER . 51403 1 32 110 LEU . 51403 1 33 111 CYS . 51403 1 34 112 ILE . 51403 1 35 113 LYS . 51403 1 36 114 MET . 51403 1 37 115 ASP . 51403 1 38 116 GLN . 51403 1 39 117 ALA . 51403 1 40 118 ILE . 51403 1 41 119 MET . 51403 1 42 120 ASP . 51403 1 43 121 LYS . 51403 1 44 122 THR . 51403 1 45 123 ILE . 51403 1 46 124 ILE . 51403 1 47 125 LEU . 51403 1 48 126 LYS . 51403 1 49 127 ALA . 51403 1 50 128 ASN . 51403 1 51 129 PHE . 51403 1 52 130 SER . 51403 1 53 131 VAL . 51403 1 54 132 ILE . 51403 1 55 133 PHE . 51403 1 56 134 ASP . 51403 1 57 135 ARG . 51403 1 58 136 LEU . 51403 1 59 137 GLU . 51403 1 60 138 THR . 51403 1 61 139 LEU . 51403 1 62 140 ILE . 51403 1 63 141 LEU . 51403 1 64 142 LEU . 51403 1 65 143 ARG . 51403 1 66 144 ALA . 51403 1 67 145 PHE . 51403 1 68 146 THR . 51403 1 69 147 GLU . 51403 1 70 148 GLU . 51403 1 71 149 GLY . 51403 1 72 150 ALA . 51403 1 73 151 ILE . 51403 1 74 152 VAL . 51403 1 75 153 GLY . 51403 1 76 154 GLU . 51403 1 77 155 ILE . 51403 1 78 156 SER . 51403 1 79 157 PRO . 51403 1 80 158 LEU . 51403 1 81 159 PRO . 51403 1 82 160 SER . 51403 1 83 161 LEU . 51403 1 84 162 PRO . 51403 1 85 163 GLY . 51403 1 86 164 HIS . 51403 1 87 165 THR . 51403 1 88 166 GLY . 51403 1 89 167 GLU . 51403 1 90 168 ASP . 51403 1 91 169 VAL . 51403 1 92 170 LYS . 51403 1 93 171 ASN . 51403 1 94 172 ALA . 51403 1 95 173 ILE . 51403 1 96 174 GLY . 51403 1 97 175 VAL . 51403 1 98 176 LEU . 51403 1 99 177 ILE . 51403 1 100 178 GLY . 51403 1 101 179 GLY . 51403 1 102 180 LEU . 51403 1 103 181 GLU . 51403 1 104 182 ALA . 51403 1 105 183 ASN . 51403 1 106 184 ASP . 51403 1 107 185 ASN . 51403 1 108 186 THR . 51403 1 109 187 VAL . 51403 1 110 188 ARG . 51403 1 111 189 VAL . 51403 1 112 190 THR . 51403 1 113 191 GLU . 51403 1 114 192 THR . 51403 1 115 193 ILE . 51403 1 116 194 GLN . 51403 1 117 195 ARG . 51403 1 118 196 PHE . 51403 1 119 197 ALA . 51403 1 120 198 TRP . 51403 1 121 199 ARG . 51403 1 122 200 ASN . 51403 1 123 201 SER . 51403 1 124 202 ASP . 51403 1 125 203 GLU . 51403 1 126 204 ASP . 51403 1 127 205 GLY . 51403 1 128 206 ARG . 51403 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51403 1 . PRO 2 2 51403 1 . ALA 3 3 51403 1 . SER 4 4 51403 1 . ARG 5 5 51403 1 . TYR 6 6 51403 1 . LEU 7 7 51403 1 . THR 8 8 51403 1 . ASP 9 9 51403 1 . MET 10 10 51403 1 . THR 11 11 51403 1 . LEU 12 12 51403 1 . GLU 13 13 51403 1 . GLU 14 14 51403 1 . MET 15 15 51403 1 . SER 16 16 51403 1 . ARG 17 17 51403 1 . ASP 18 18 51403 1 . TRP 19 19 51403 1 . PHE 20 20 51403 1 . MET 21 21 51403 1 . LEU 22 22 51403 1 . MET 23 23 51403 1 . PRO 24 24 51403 1 . LYS 25 25 51403 1 . GLN 26 26 51403 1 . LYS 27 27 51403 1 . VAL 28 28 51403 1 . ALA 29 29 51403 1 . GLY 30 30 51403 1 . SER 31 31 51403 1 . LEU 32 32 51403 1 . CYS 33 33 51403 1 . ILE 34 34 51403 1 . LYS 35 35 51403 1 . MET 36 36 51403 1 . ASP 37 37 51403 1 . GLN 38 38 51403 1 . ALA 39 39 51403 1 . ILE 40 40 51403 1 . MET 41 41 51403 1 . ASP 42 42 51403 1 . LYS 43 43 51403 1 . THR 44 44 51403 1 . ILE 45 45 51403 1 . ILE 46 46 51403 1 . LEU 47 47 51403 1 . LYS 48 48 51403 1 . ALA 49 49 51403 1 . ASN 50 50 51403 1 . PHE 51 51 51403 1 . SER 52 52 51403 1 . VAL 53 53 51403 1 . ILE 54 54 51403 1 . PHE 55 55 51403 1 . ASP 56 56 51403 1 . ARG 57 57 51403 1 . LEU 58 58 51403 1 . GLU 59 59 51403 1 . THR 60 60 51403 1 . LEU 61 61 51403 1 . ILE 62 62 51403 1 . LEU 63 63 51403 1 . LEU 64 64 51403 1 . ARG 65 65 51403 1 . ALA 66 66 51403 1 . PHE 67 67 51403 1 . THR 68 68 51403 1 . GLU 69 69 51403 1 . GLU 70 70 51403 1 . GLY 71 71 51403 1 . ALA 72 72 51403 1 . ILE 73 73 51403 1 . VAL 74 74 51403 1 . GLY 75 75 51403 1 . GLU 76 76 51403 1 . ILE 77 77 51403 1 . SER 78 78 51403 1 . PRO 79 79 51403 1 . LEU 80 80 51403 1 . PRO 81 81 51403 1 . SER 82 82 51403 1 . LEU 83 83 51403 1 . PRO 84 84 51403 1 . GLY 85 85 51403 1 . HIS 86 86 51403 1 . THR 87 87 51403 1 . GLY 88 88 51403 1 . GLU 89 89 51403 1 . ASP 90 90 51403 1 . VAL 91 91 51403 1 . LYS 92 92 51403 1 . ASN 93 93 51403 1 . ALA 94 94 51403 1 . ILE 95 95 51403 1 . GLY 96 96 51403 1 . VAL 97 97 51403 1 . LEU 98 98 51403 1 . ILE 99 99 51403 1 . GLY 100 100 51403 1 . GLY 101 101 51403 1 . LEU 102 102 51403 1 . GLU 103 103 51403 1 . ALA 104 104 51403 1 . ASN 105 105 51403 1 . ASP 106 106 51403 1 . ASN 107 107 51403 1 . THR 108 108 51403 1 . VAL 109 109 51403 1 . ARG 110 110 51403 1 . VAL 111 111 51403 1 . THR 112 112 51403 1 . GLU 113 113 51403 1 . THR 114 114 51403 1 . ILE 115 115 51403 1 . GLN 116 116 51403 1 . ARG 117 117 51403 1 . PHE 118 118 51403 1 . ALA 119 119 51403 1 . TRP 120 120 51403 1 . ARG 121 121 51403 1 . ASN 122 122 51403 1 . SER 123 123 51403 1 . ASP 124 124 51403 1 . GLU 125 125 51403 1 . ASP 126 126 51403 1 . GLY 127 127 51403 1 . ARG 128 128 51403 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 51403 _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' 'Viet Nam/1203/2004 H5N1' . . . . . . . . . NS . 51403 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 51403 _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 . . . 51403 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51403 _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 . . . . 51403 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51403 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 51403 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51403 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51403 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 51403 _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 51403 1 pH 7 . pH 51403 1 pressure 1 . atm 51403 1 temperature 298 . K 51403 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51403 _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 . 51403 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51403 _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' . 51403 2 'peak picking' . 51403 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51403 _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 . 51403 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 51403 _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 51403 _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 51403 _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 . . . . . . . . . . . . . . . . . 51403 1 2 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51403 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51403 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51403 1 5 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51403 1 6 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51403 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 51403 _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 . . . . . 51403 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51403 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51403 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 51403 _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' . . . 51403 1 2 '3D CBCACONH' . . . 51403 1 3 '3D HNCACB' . . . 51403 1 4 '3D HNCO' . . . 51403 1 5 '3D HBHA(CO)NH' . . . 51403 1 6 '3D HCCH-TOCSY' . . . 51403 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 . . 51403 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 2 2 PRO HA H 1 4.439 . . . . . . . . 80 P HA . 51403 1 2 . 1 . 1 2 2 PRO HB2 H 1 2.279 . . . . . . . . 80 P HB2 . 51403 1 3 . 1 . 1 2 2 PRO HB3 H 1 1.840 . . . . . . . . 80 P HB3 . 51403 1 4 . 1 . 1 2 2 PRO C C 13 175.786 . . . . . . . . 80 P C . 51403 1 5 . 1 . 1 2 2 PRO CA C 13 63.453 . . . . . . . . 80 P CA . 51403 1 6 . 1 . 1 2 2 PRO CB C 13 32.136 . . . . . . . . 80 P CB . 51403 1 7 . 1 . 1 3 3 ALA H H 1 8.301 . . . . . . . . 81 A H . 51403 1 8 . 1 . 1 3 3 ALA HA H 1 4.259 . . . . . . . . 81 A HA . 51403 1 9 . 1 . 1 3 3 ALA HB1 H 1 1.317 . . . . . . . . 81 A HB . 51403 1 10 . 1 . 1 3 3 ALA HB2 H 1 1.317 . . . . . . . . 81 A HB . 51403 1 11 . 1 . 1 3 3 ALA HB3 H 1 1.317 . . . . . . . . 81 A HB . 51403 1 12 . 1 . 1 3 3 ALA C C 13 177.563 . . . . . . . . 81 A C . 51403 1 13 . 1 . 1 3 3 ALA CA C 13 52.385 . . . . . . . . 81 A CA . 51403 1 14 . 1 . 1 3 3 ALA CB C 13 19.472 . . . . . . . . 81 A CB . 51403 1 15 . 1 . 1 3 3 ALA N N 15 123.349 . . . . . . . . 81 A N . 51403 1 16 . 1 . 1 4 4 SER H H 1 8.072 . . . . . . . . 82 S H . 51403 1 17 . 1 . 1 4 4 SER HA H 1 4.599 . . . . . . . . 82 S HA . 51403 1 18 . 1 . 1 4 4 SER HB2 H 1 3.633 . . . . . . . . 82 S HB2 . 51403 1 19 . 1 . 1 4 4 SER HB3 H 1 3.635 . . . . . . . . 82 S HB3 . 51403 1 20 . 1 . 1 4 4 SER C C 13 173.712 . . . . . . . . 82 S C . 51403 1 21 . 1 . 1 4 4 SER CA C 13 58.333 . . . . . . . . 82 S CA . 51403 1 22 . 1 . 1 4 4 SER CB C 13 63.910 . . . . . . . . 82 S CB . 51403 1 23 . 1 . 1 4 4 SER N N 15 115.660 . . . . . . . . 82 S N . 51403 1 24 . 1 . 1 5 5 ARG H H 1 8.493 . . . . . . . . 83 R H . 51403 1 25 . 1 . 1 5 5 ARG HA H 1 4.524 . . . . . . . . 83 R HA . 51403 1 26 . 1 . 1 5 5 ARG HB2 H 1 1.623 . . . . . . . . 83 R HB2 . 51403 1 27 . 1 . 1 5 5 ARG HB3 H 1 1.623 . . . . . . . . 83 R HB3 . 51403 1 28 . 1 . 1 5 5 ARG C C 13 174.062 . . . . . . . . 83 R C . 51403 1 29 . 1 . 1 5 5 ARG CA C 13 54.833 . . . . . . . . 83 R CA . 51403 1 30 . 1 . 1 5 5 ARG CB C 13 32.697 . . . . . . . . 83 R CB . 51403 1 31 . 1 . 1 5 5 ARG N N 15 121.885 . . . . . . . . 83 R N . 51403 1 32 . 1 . 1 6 6 TYR H H 1 8.540 . . . . . . . . 84 Y H . 51403 1 33 . 1 . 1 6 6 TYR HA H 1 4.854 . . . . . . . . 84 Y HA . 51403 1 34 . 1 . 1 6 6 TYR HB2 H 1 2.766 . . . . . . . . 84 Y HB2 . 51403 1 35 . 1 . 1 6 6 TYR HB3 H 1 2.765 . . . . . . . . 84 Y HB3 . 51403 1 36 . 1 . 1 6 6 TYR C C 13 174.674 . . . . . . . . 84 Y C . 51403 1 37 . 1 . 1 6 6 TYR CA C 13 57.099 . . . . . . . . 84 Y CA . 51403 1 38 . 1 . 1 6 6 TYR CB C 13 39.258 . . . . . . . . 84 Y CB . 51403 1 39 . 1 . 1 6 6 TYR N N 15 121.122 . . . . . . . . 84 Y N . 51403 1 40 . 1 . 1 7 7 LEU H H 1 8.820 . . . . . . . . 85 L H . 51403 1 41 . 1 . 1 7 7 LEU HA H 1 4.471 . . . . . . . . 85 L HA . 51403 1 42 . 1 . 1 7 7 LEU HB2 H 1 1.030 . . . . . . . . 85 L HB2 . 51403 1 43 . 1 . 1 7 7 LEU HB3 H 1 0.733 . . . . . . . . 85 L HB3 . 51403 1 44 . 1 . 1 7 7 LEU C C 13 175.544 . . . . . . . . 85 L C . 51403 1 45 . 1 . 1 7 7 LEU CA C 13 53.506 . . . . . . . . 85 L CA . 51403 1 46 . 1 . 1 7 7 LEU CB C 13 42.082 . . . . . . . . 85 L CB . 51403 1 47 . 1 . 1 7 7 LEU N N 15 128.641 . . . . . . . . 85 L N . 51403 1 48 . 1 . 1 8 8 THR H H 1 8.469 . . . . . . . . 86 T H . 51403 1 49 . 1 . 1 8 8 THR HA H 1 4.627 . . . . . . . . 86 T HA . 51403 1 50 . 1 . 1 8 8 THR HB H 1 4.068 . . . . . . . . 86 T HB . 51403 1 51 . 1 . 1 8 8 THR C C 13 174.947 . . . . . . . . 86 T C . 51403 1 52 . 1 . 1 8 8 THR CA C 13 57.173 . . . . . . . . 86 T CA . 51403 1 53 . 1 . 1 8 8 THR CB C 13 70.627 . . . . . . . . 86 T CB . 51403 1 54 . 1 . 1 8 8 THR N N 15 112.216 . . . . . . . . 86 T N . 51403 1 55 . 1 . 1 9 9 ASP H H 1 8.516 . . . . . . . . 87 D H . 51403 1 56 . 1 . 1 9 9 ASP HA H 1 4.613 . . . . . . . . 87 D HA . 51403 1 57 . 1 . 1 9 9 ASP HB2 H 1 3.016 . . . . . . . . 87 D HB2 . 51403 1 58 . 1 . 1 9 9 ASP HB3 H 1 2.622 . . . . . . . . 87 D HB3 . 51403 1 59 . 1 . 1 9 9 ASP C C 13 177.950 . . . . . . . . 87 D C . 51403 1 60 . 1 . 1 9 9 ASP CA C 13 56.037 . . . . . . . . 87 D CA . 51403 1 61 . 1 . 1 9 9 ASP CB C 13 44.105 . . . . . . . . 87 D CB . 51403 1 62 . 1 . 1 9 9 ASP N N 15 124.621 . . . . . . . . 87 D N . 51403 1 63 . 1 . 1 10 10 MET H H 1 8.718 . . . . . . . . 88 M H . 51403 1 64 . 1 . 1 10 10 MET HA H 1 4.735 . . . . . . . . 88 M HA . 51403 1 65 . 1 . 1 10 10 MET HB2 H 1 2.124 . . . . . . . . 88 M HB2 . 51403 1 66 . 1 . 1 10 10 MET HB3 H 1 2.045 . . . . . . . . 88 M HB3 . 51403 1 67 . 1 . 1 10 10 MET C C 13 177.350 . . . . . . . . 88 M C . 51403 1 68 . 1 . 1 10 10 MET CA C 13 55.075 . . . . . . . . 88 M CA . 51403 1 69 . 1 . 1 10 10 MET CB C 13 37.146 . . . . . . . . 88 M CB . 51403 1 70 . 1 . 1 10 10 MET N N 15 116.279 . . . . . . . . 88 M N . 51403 1 71 . 1 . 1 11 11 THR H H 1 8.870 . . . . . . . . 89 T H . 51403 1 72 . 1 . 1 11 11 THR HA H 1 4.306 . . . . . . . . 89 T HA . 51403 1 73 . 1 . 1 11 11 THR HB H 1 4.725 . . . . . . . . 89 T HB . 51403 1 74 . 1 . 1 11 11 THR C C 13 175.274 . . . . . . . . 89 T C . 51403 1 75 . 1 . 1 11 11 THR CA C 13 60.487 . . . . . . . . 89 T CA . 51403 1 76 . 1 . 1 11 11 THR CB C 13 71.070 . . . . . . . . 89 T CB . 51403 1 77 . 1 . 1 11 11 THR N N 15 113.124 . . . . . . . . 89 T N . 51403 1 78 . 1 . 1 12 12 LEU H H 1 8.616 . . . . . . . . 90 L H . 51403 1 79 . 1 . 1 12 12 LEU HA H 1 4.019 . . . . . . . . 90 L HA . 51403 1 80 . 1 . 1 12 12 LEU HB2 H 1 1.688 . . . . . . . . 90 L HB2 . 51403 1 81 . 1 . 1 12 12 LEU HB3 H 1 1.605 . . . . . . . . 90 L HB3 . 51403 1 82 . 1 . 1 12 12 LEU C C 13 180.316 . . . . . . . . 90 L C . 51403 1 83 . 1 . 1 12 12 LEU CA C 13 58.524 . . . . . . . . 90 L CA . 51403 1 84 . 1 . 1 12 12 LEU CB C 13 41.364 . . . . . . . . 90 L CB . 51403 1 85 . 1 . 1 12 12 LEU N N 15 121.134 . . . . . . . . 90 L N . 51403 1 86 . 1 . 1 13 13 GLU H H 1 8.440 . . . . . . . . 91 E H . 51403 1 87 . 1 . 1 13 13 GLU HA H 1 3.928 . . . . . . . . 91 E HA . 51403 1 88 . 1 . 1 13 13 GLU HB2 H 1 1.997 . . . . . . . . 91 E HB2 . 51403 1 89 . 1 . 1 13 13 GLU HB3 H 1 1.999 . . . . . . . . 91 E HB3 . 51403 1 90 . 1 . 1 13 13 GLU C C 13 178.670 . . . . . . . . 91 E C . 51403 1 91 . 1 . 1 13 13 GLU CA C 13 60.413 . . . . . . . . 91 E CA . 51403 1 92 . 1 . 1 13 13 GLU CB C 13 28.855 . . . . . . . . 91 E CB . 51403 1 93 . 1 . 1 13 13 GLU N N 15 120.471 . . . . . . . . 91 E N . 51403 1 94 . 1 . 1 14 14 GLU H H 1 7.647 . . . . . . . . 92 E H . 51403 1 95 . 1 . 1 14 14 GLU HA H 1 3.714 . . . . . . . . 92 E HA . 51403 1 96 . 1 . 1 14 14 GLU HB2 H 1 2.347 . . . . . . . . 92 E HB2 . 51403 1 97 . 1 . 1 14 14 GLU HB3 H 1 1.818 . . . . . . . . 92 E HB3 . 51403 1 98 . 1 . 1 14 14 GLU C C 13 178.104 . . . . . . . . 92 E C . 51403 1 99 . 1 . 1 14 14 GLU CA C 13 59.816 . . . . . . . . 92 E CA . 51403 1 100 . 1 . 1 14 14 GLU CB C 13 30.841 . . . . . . . . 92 E CB . 51403 1 101 . 1 . 1 14 14 GLU N N 15 119.430 . . . . . . . . 92 E N . 51403 1 102 . 1 . 1 15 15 MET H H 1 7.827 . . . . . . . . 93 M H . 51403 1 103 . 1 . 1 15 15 MET HA H 1 4.022 . . . . . . . . 93 M HA . 51403 1 104 . 1 . 1 15 15 MET HB2 H 1 2.216 . . . . . . . . 93 M HB2 . 51403 1 105 . 1 . 1 15 15 MET HB3 H 1 2.007 . . . . . . . . 93 M HB3 . 51403 1 106 . 1 . 1 15 15 MET C C 13 175.795 . . . . . . . . 93 M C . 51403 1 107 . 1 . 1 15 15 MET CA C 13 58.317 . . . . . . . . 93 M CA . 51403 1 108 . 1 . 1 15 15 MET CB C 13 34.324 . . . . . . . . 93 M CB . 51403 1 109 . 1 . 1 15 15 MET N N 15 113.761 . . . . . . . . 93 M N . 51403 1 110 . 1 . 1 16 16 SER H H 1 7.572 . . . . . . . . 94 S H . 51403 1 111 . 1 . 1 16 16 SER HA H 1 4.467 . . . . . . . . 94 S HA . 51403 1 112 . 1 . 1 16 16 SER HB2 H 1 3.952 . . . . . . . . 94 S HB2 . 51403 1 113 . 1 . 1 16 16 SER HB3 H 1 3.865 . . . . . . . . 94 S HB3 . 51403 1 114 . 1 . 1 16 16 SER C C 13 175.221 . . . . . . . . 94 S C . 51403 1 115 . 1 . 1 16 16 SER CA C 13 58.631 . . . . . . . . 94 S CA . 51403 1 116 . 1 . 1 16 16 SER CB C 13 64.696 . . . . . . . . 94 S CB . 51403 1 117 . 1 . 1 16 16 SER N N 15 110.373 . . . . . . . . 94 S N . 51403 1 118 . 1 . 1 17 17 ARG H H 1 7.372 . . . . . . . . 95 R H . 51403 1 119 . 1 . 1 17 17 ARG HA H 1 4.084 . . . . . . . . 95 R HA . 51403 1 120 . 1 . 1 17 17 ARG HB2 H 1 2.182 . . . . . . . . 95 R HB2 . 51403 1 121 . 1 . 1 17 17 ARG HB3 H 1 1.593 . . . . . . . . 95 R HB3 . 51403 1 122 . 1 . 1 17 17 ARG C C 13 176.249 . . . . . . . . 95 R C . 51403 1 123 . 1 . 1 17 17 ARG CA C 13 57.691 . . . . . . . . 95 R CA . 51403 1 124 . 1 . 1 17 17 ARG CB C 13 31.380 . . . . . . . . 95 R CB . 51403 1 125 . 1 . 1 17 17 ARG N N 15 124.845 . . . . . . . . 95 R N . 51403 1 126 . 1 . 1 18 18 ASP H H 1 8.643 . . . . . . . . 96 D H . 51403 1 127 . 1 . 1 18 18 ASP HA H 1 4.900 . . . . . . . . 96 D HA . 51403 1 128 . 1 . 1 18 18 ASP HB2 H 1 2.621 . . . . . . . . 96 D HB2 . 51403 1 129 . 1 . 1 18 18 ASP HB3 H 1 2.627 . . . . . . . . 96 D HB3 . 51403 1 130 . 1 . 1 18 18 ASP C C 13 175.433 . . . . . . . . 96 D C . 51403 1 131 . 1 . 1 18 18 ASP CA C 13 54.517 . . . . . . . . 96 D CA . 51403 1 132 . 1 . 1 18 18 ASP CB C 13 42.014 . . . . . . . . 96 D CB . 51403 1 133 . 1 . 1 18 18 ASP N N 15 124.582 . . . . . . . . 96 D N . 51403 1 134 . 1 . 1 19 19 TRP H H 1 8.243 . . . . . . . . 97 W H . 51403 1 135 . 1 . 1 19 19 TRP HA H 1 4.764 . . . . . . . . 97 W HA . 51403 1 136 . 1 . 1 19 19 TRP HB2 H 1 3.352 . . . . . . . . 97 W HB2 . 51403 1 137 . 1 . 1 19 19 TRP HB3 H 1 3.067 . . . . . . . . 97 W HB3 . 51403 1 138 . 1 . 1 19 19 TRP C C 13 172.762 . . . . . . . . 97 W C . 51403 1 139 . 1 . 1 19 19 TRP CA C 13 55.966 . . . . . . . . 97 W CA . 51403 1 140 . 1 . 1 19 19 TRP CB C 13 30.602 . . . . . . . . 97 W CB . 51403 1 141 . 1 . 1 19 19 TRP N N 15 118.576 . . . . . . . . 97 W N . 51403 1 142 . 1 . 1 20 20 PHE H H 1 8.474 . . . . . . . . 98 F H . 51403 1 143 . 1 . 1 20 20 PHE HA H 1 4.380 . . . . . . . . 98 F HA . 51403 1 144 . 1 . 1 20 20 PHE HB2 H 1 2.900 . . . . . . . . 98 F HB2 . 51403 1 145 . 1 . 1 20 20 PHE HB3 H 1 2.800 . . . . . . . . 98 F HB3 . 51403 1 146 . 1 . 1 20 20 PHE C C 13 173.607 . . . . . . . . 98 F C . 51403 1 147 . 1 . 1 20 20 PHE CA C 13 56.183 . . . . . . . . 98 F CA . 51403 1 148 . 1 . 1 20 20 PHE CB C 13 42.028 . . . . . . . . 98 F CB . 51403 1 149 . 1 . 1 20 20 PHE N N 15 118.850 . . . . . . . . 98 F N . 51403 1 150 . 1 . 1 21 21 MET H H 1 8.122 . . . . . . . . 99 M H . 51403 1 151 . 1 . 1 21 21 MET HA H 1 4.369 . . . . . . . . 99 M HA . 51403 1 152 . 1 . 1 21 21 MET HB2 H 1 1.748 . . . . . . . . 99 M HB2 . 51403 1 153 . 1 . 1 21 21 MET HB3 H 1 1.219 . . . . . . . . 99 M HB3 . 51403 1 154 . 1 . 1 21 21 MET C C 13 174.793 . . . . . . . . 99 M C . 51403 1 155 . 1 . 1 21 21 MET CA C 13 54.081 . . . . . . . . 99 M CA . 51403 1 156 . 1 . 1 21 21 MET CB C 13 36.015 . . . . . . . . 99 M CB . 51403 1 157 . 1 . 1 21 21 MET N N 15 119.852 . . . . . . . . 99 M N . 51403 1 158 . 1 . 1 22 22 LEU H H 1 9.654 . . . . . . . . 100 L H . 51403 1 159 . 1 . 1 22 22 LEU HA H 1 4.167 . . . . . . . . 100 L HA . 51403 1 160 . 1 . 1 22 22 LEU HB2 H 1 1.898 . . . . . . . . 100 L HB2 . 51403 1 161 . 1 . 1 22 22 LEU HB3 H 1 1.615 . . . . . . . . 100 L HB3 . 51403 1 162 . 1 . 1 22 22 LEU C C 13 178.758 . . . . . . . . 100 L C . 51403 1 163 . 1 . 1 22 22 LEU CA C 13 57.492 . . . . . . . . 100 L CA . 51403 1 164 . 1 . 1 22 22 LEU CB C 13 42.105 . . . . . . . . 100 L CB . 51403 1 165 . 1 . 1 22 22 LEU N N 15 127.429 . . . . . . . . 100 L N . 51403 1 166 . 1 . 1 23 23 MET H H 1 8.871 . . . . . . . . 101 M H . 51403 1 167 . 1 . 1 23 23 MET HA H 1 4.896 . . . . . . . . 101 M HA . 51403 1 168 . 1 . 1 23 23 MET HB2 H 1 2.073 . . . . . . . . 101 M HB2 . 51403 1 169 . 1 . 1 23 23 MET HB3 H 1 1.766 . . . . . . . . 101 M HB3 . 51403 1 170 . 1 . 1 23 23 MET CA C 13 52.547 . . . . . . . . 101 M CA . 51403 1 171 . 1 . 1 23 23 MET CB C 13 34.808 . . . . . . . . 101 M CB . 51403 1 172 . 1 . 1 23 23 MET N N 15 119.289 . . . . . . . . 101 M N . 51403 1 173 . 1 . 1 24 24 PRO HA H 1 4.653 . . . . . . . . 102 P HA . 51403 1 174 . 1 . 1 24 24 PRO HB2 H 1 2.163 . . . . . . . . 102 P HB2 . 51403 1 175 . 1 . 1 24 24 PRO HB3 H 1 1.851 . . . . . . . . 102 P HB3 . 51403 1 176 . 1 . 1 24 24 PRO C C 13 177.512 . . . . . . . . 102 P C . 51403 1 177 . 1 . 1 24 24 PRO CA C 13 64.527 . . . . . . . . 102 P CA . 51403 1 178 . 1 . 1 24 24 PRO CB C 13 33.521 . . . . . . . . 102 P CB . 51403 1 179 . 1 . 1 25 25 LYS H H 1 8.281 . . . . . . . . 103 K H . 51403 1 180 . 1 . 1 25 25 LYS HA H 1 4.528 . . . . . . . . 103 K HA . 51403 1 181 . 1 . 1 25 25 LYS HB2 H 1 1.985 . . . . . . . . 103 K HB2 . 51403 1 182 . 1 . 1 25 25 LYS HB3 H 1 1.732 . . . . . . . . 103 K HB3 . 51403 1 183 . 1 . 1 25 25 LYS C C 13 174.275 . . . . . . . . 103 K C . 51403 1 184 . 1 . 1 25 25 LYS CA C 13 56.144 . . . . . . . . 103 K CA . 51403 1 185 . 1 . 1 25 25 LYS CB C 13 34.755 . . . . . . . . 103 K CB . 51403 1 186 . 1 . 1 25 25 LYS N N 15 123.919 . . . . . . . . 103 K N . 51403 1 187 . 1 . 1 26 26 GLN H H 1 8.721 . . . . . . . . 104 Q H . 51403 1 188 . 1 . 1 26 26 GLN HA H 1 5.574 . . . . . . . . 104 Q HA . 51403 1 189 . 1 . 1 26 26 GLN HB2 H 1 1.894 . . . . . . . . 104 Q HB2 . 51403 1 190 . 1 . 1 26 26 GLN HB3 H 1 1.889 . . . . . . . . 104 Q HB3 . 51403 1 191 . 1 . 1 26 26 GLN C C 13 174.381 . . . . . . . . 104 Q C . 51403 1 192 . 1 . 1 26 26 GLN CA C 13 54.316 . . . . . . . . 104 Q CA . 51403 1 193 . 1 . 1 26 26 GLN CB C 13 32.393 . . . . . . . . 104 Q CB . 51403 1 194 . 1 . 1 26 26 GLN N N 15 125.577 . . . . . . . . 104 Q N . 51403 1 195 . 1 . 1 27 27 LYS H H 1 9.248 . . . . . . . . 105 K H . 51403 1 196 . 1 . 1 27 27 LYS HA H 1 4.658 . . . . . . . . 105 K HA . 51403 1 197 . 1 . 1 27 27 LYS HB2 H 1 1.791 . . . . . . . . 105 K HB2 . 51403 1 198 . 1 . 1 27 27 LYS HB3 H 1 1.633 . . . . . . . . 105 K HB3 . 51403 1 199 . 1 . 1 27 27 LYS C C 13 173.905 . . . . . . . . 105 K C . 51403 1 200 . 1 . 1 27 27 LYS CA C 13 54.826 . . . . . . . . 105 K CA . 51403 1 201 . 1 . 1 27 27 LYS CB C 13 36.836 . . . . . . . . 105 K CB . 51403 1 202 . 1 . 1 27 27 LYS N N 15 125.206 . . . . . . . . 105 K N . 51403 1 203 . 1 . 1 28 28 VAL H H 1 8.576 . . . . . . . . 106 V H . 51403 1 204 . 1 . 1 28 28 VAL HA H 1 4.812 . . . . . . . . 106 V HA . 51403 1 205 . 1 . 1 28 28 VAL HB H 1 1.929 . . . . . . . . 106 V HB . 51403 1 206 . 1 . 1 28 28 VAL C C 13 175.447 . . . . . . . . 106 V C . 51403 1 207 . 1 . 1 28 28 VAL CA C 13 61.679 . . . . . . . . 106 V CA . 51403 1 208 . 1 . 1 28 28 VAL CB C 13 33.326 . . . . . . . . 106 V CB . 51403 1 209 . 1 . 1 28 28 VAL N N 15 123.439 . . . . . . . . 106 V N . 51403 1 210 . 1 . 1 29 29 ALA H H 1 8.781 . . . . . . . . 107 A H . 51403 1 211 . 1 . 1 29 29 ALA HA H 1 4.656 . . . . . . . . 107 A HA . 51403 1 212 . 1 . 1 29 29 ALA HB1 H 1 1.202 . . . . . . . . 107 A HB . 51403 1 213 . 1 . 1 29 29 ALA HB2 H 1 1.202 . . . . . . . . 107 A HB . 51403 1 214 . 1 . 1 29 29 ALA HB3 H 1 1.202 . . . . . . . . 107 A HB . 51403 1 215 . 1 . 1 29 29 ALA C C 13 177.057 . . . . . . . . 107 A C . 51403 1 216 . 1 . 1 29 29 ALA CA C 13 51.008 . . . . . . . . 107 A CA . 51403 1 217 . 1 . 1 29 29 ALA CB C 13 20.178 . . . . . . . . 107 A CB . 51403 1 218 . 1 . 1 29 29 ALA N N 15 131.719 . . . . . . . . 107 A N . 51403 1 219 . 1 . 1 30 30 GLY H H 1 8.903 . . . . . . . . 108 G H . 51403 1 220 . 1 . 1 30 30 GLY HA2 H 1 4.032 . . . . . . . . 108 G HA2 . 51403 1 221 . 1 . 1 30 30 GLY HA3 H 1 3.961 . . . . . . . . 108 G HA3 . 51403 1 222 . 1 . 1 30 30 GLY CA C 13 47.714 . . . . . . . . 108 G CA . 51403 1 223 . 1 . 1 30 30 GLY N N 15 115.326 . . . . . . . . 108 G N . 51403 1 224 . 1 . 1 31 31 SER H H 1 8.459 . . . . . . . . 109 S H . 51403 1 225 . 1 . 1 31 31 SER HA H 1 4.435 . . . . . . . . 109 S HA . 51403 1 226 . 1 . 1 31 31 SER HB2 H 1 4.234 . . . . . . . . 109 S HB2 . 51403 1 227 . 1 . 1 31 31 SER HB3 H 1 4.139 . . . . . . . . 109 S HB3 . 51403 1 228 . 1 . 1 31 31 SER C C 13 172.960 . . . . . . . . 109 S C . 51403 1 229 . 1 . 1 31 31 SER CA C 13 57.712 . . . . . . . . 109 S CA . 51403 1 230 . 1 . 1 31 31 SER CB C 13 63.429 . . . . . . . . 109 S CB . 51403 1 231 . 1 . 1 31 31 SER N N 15 115.864 . . . . . . . . 109 S N . 51403 1 232 . 1 . 1 32 32 LEU H H 1 7.896 . . . . . . . . 110 L H . 51403 1 233 . 1 . 1 32 32 LEU HA H 1 4.844 . . . . . . . . 110 L HA . 51403 1 234 . 1 . 1 32 32 LEU HB2 H 1 1.895 . . . . . . . . 110 L HB2 . 51403 1 235 . 1 . 1 32 32 LEU HB3 H 1 0.872 . . . . . . . . 110 L HB3 . 51403 1 236 . 1 . 1 32 32 LEU C C 13 173.831 . . . . . . . . 110 L C . 51403 1 237 . 1 . 1 32 32 LEU CA C 13 53.423 . . . . . . . . 110 L CA . 51403 1 238 . 1 . 1 32 32 LEU CB C 13 44.554 . . . . . . . . 110 L CB . 51403 1 239 . 1 . 1 32 32 LEU N N 15 120.602 . . . . . . . . 110 L N . 51403 1 240 . 1 . 1 33 33 CYS H H 1 9.137 . . . . . . . . 111 C H . 51403 1 241 . 1 . 1 33 33 CYS HA H 1 4.866 . . . . . . . . 111 C HA . 51403 1 242 . 1 . 1 33 33 CYS HB2 H 1 3.003 . . . . . . . . 111 C HB2 . 51403 1 243 . 1 . 1 33 33 CYS HB3 H 1 2.618 . . . . . . . . 111 C HB3 . 51403 1 244 . 1 . 1 33 33 CYS C C 13 173.486 . . . . . . . . 111 C C . 51403 1 245 . 1 . 1 33 33 CYS CA C 13 57.687 . . . . . . . . 111 C CA . 51403 1 246 . 1 . 1 33 33 CYS CB C 13 27.959 . . . . . . . . 111 C CB . 51403 1 247 . 1 . 1 33 33 CYS N N 15 121.207 . . . . . . . . 111 C N . 51403 1 248 . 1 . 1 34 34 ILE H H 1 9.347 . . . . . . . . 112 I H . 51403 1 249 . 1 . 1 34 34 ILE HA H 1 4.779 . . . . . . . . 112 I HA . 51403 1 250 . 1 . 1 34 34 ILE HB H 1 1.822 . . . . . . . . 112 I HB . 51403 1 251 . 1 . 1 34 34 ILE C C 13 175.058 . . . . . . . . 112 I C . 51403 1 252 . 1 . 1 34 34 ILE CA C 13 61.304 . . . . . . . . 112 I CA . 51403 1 253 . 1 . 1 34 34 ILE CB C 13 40.628 . . . . . . . . 112 I CB . 51403 1 254 . 1 . 1 34 34 ILE N N 15 129.810 . . . . . . . . 112 I N . 51403 1 255 . 1 . 1 35 35 LYS H H 1 9.447 . . . . . . . . 113 K H . 51403 1 256 . 1 . 1 35 35 LYS HA H 1 5.381 . . . . . . . . 113 K HA . 51403 1 257 . 1 . 1 35 35 LYS HB2 H 1 2.097 . . . . . . . . 113 K HB2 . 51403 1 258 . 1 . 1 35 35 LYS HB3 H 1 1.836 . . . . . . . . 113 K HB3 . 51403 1 259 . 1 . 1 35 35 LYS C C 13 175.250 . . . . . . . . 113 K C . 51403 1 260 . 1 . 1 35 35 LYS CA C 13 54.956 . . . . . . . . 113 K CA . 51403 1 261 . 1 . 1 35 35 LYS CB C 13 37.555 . . . . . . . . 113 K CB . 51403 1 262 . 1 . 1 35 35 LYS N N 15 126.766 . . . . . . . . 113 K N . 51403 1 263 . 1 . 1 36 36 MET H H 1 8.730 . . . . . . . . 114 M H . 51403 1 264 . 1 . 1 36 36 MET HA H 1 5.158 . . . . . . . . 114 M HA . 51403 1 265 . 1 . 1 36 36 MET HB2 H 1 2.085 . . . . . . . . 114 M HB2 . 51403 1 266 . 1 . 1 36 36 MET HB3 H 1 1.791 . . . . . . . . 114 M HB3 . 51403 1 267 . 1 . 1 36 36 MET C C 13 172.464 . . . . . . . . 114 M C . 51403 1 268 . 1 . 1 36 36 MET CA C 13 55.243 . . . . . . . . 114 M CA . 51403 1 269 . 1 . 1 36 36 MET CB C 13 36.436 . . . . . . . . 114 M CB . 51403 1 270 . 1 . 1 36 36 MET N N 15 116.965 . . . . . . . . 114 M N . 51403 1 271 . 1 . 1 37 37 ASP H H 1 8.081 . . . . . . . . 115 D H . 51403 1 272 . 1 . 1 37 37 ASP HA H 1 4.733 . . . . . . . . 115 D HA . 51403 1 273 . 1 . 1 37 37 ASP HB2 H 1 3.289 . . . . . . . . 115 D HB2 . 51403 1 274 . 1 . 1 37 37 ASP HB3 H 1 2.515 . . . . . . . . 115 D HB3 . 51403 1 275 . 1 . 1 37 37 ASP C C 13 177.658 . . . . . . . . 115 D C . 51403 1 276 . 1 . 1 37 37 ASP CA C 13 53.194 . . . . . . . . 115 D CA . 51403 1 277 . 1 . 1 37 37 ASP CB C 13 42.284 . . . . . . . . 115 D CB . 51403 1 278 . 1 . 1 37 37 ASP N N 15 119.897 . . . . . . . . 115 D N . 51403 1 279 . 1 . 1 38 38 GLN H H 1 9.251 . . . . . . . . 116 Q H . 51403 1 280 . 1 . 1 38 38 GLN HA H 1 4.090 . . . . . . . . 116 Q HA . 51403 1 281 . 1 . 1 38 38 GLN HB2 H 1 2.267 . . . . . . . . 116 Q HB2 . 51403 1 282 . 1 . 1 38 38 GLN HB3 H 1 2.124 . . . . . . . . 116 Q HB3 . 51403 1 283 . 1 . 1 38 38 GLN C C 13 174.944 . . . . . . . . 116 Q C . 51403 1 284 . 1 . 1 38 38 GLN CA C 13 57.023 . . . . . . . . 116 Q CA . 51403 1 285 . 1 . 1 38 38 GLN CB C 13 29.422 . . . . . . . . 116 Q CB . 51403 1 286 . 1 . 1 38 38 GLN N N 15 126.589 . . . . . . . . 116 Q N . 51403 1 287 . 1 . 1 39 39 ALA H H 1 8.528 . . . . . . . . 117 A H . 51403 1 288 . 1 . 1 39 39 ALA HA H 1 4.259 . . . . . . . . 117 A HA . 51403 1 289 . 1 . 1 39 39 ALA HB1 H 1 1.419 . . . . . . . . 117 A HB . 51403 1 290 . 1 . 1 39 39 ALA HB2 H 1 1.419 . . . . . . . . 117 A HB . 51403 1 291 . 1 . 1 39 39 ALA HB3 H 1 1.419 . . . . . . . . 117 A HB . 51403 1 292 . 1 . 1 39 39 ALA C C 13 177.689 . . . . . . . . 117 A C . 51403 1 293 . 1 . 1 39 39 ALA CA C 13 52.852 . . . . . . . . 117 A CA . 51403 1 294 . 1 . 1 39 39 ALA CB C 13 20.501 . . . . . . . . 117 A CB . 51403 1 295 . 1 . 1 39 39 ALA N N 15 119.712 . . . . . . . . 117 A N . 51403 1 296 . 1 . 1 40 40 ILE H H 1 6.715 . . . . . . . . 118 I H . 51403 1 297 . 1 . 1 40 40 ILE HA H 1 4.094 . . . . . . . . 118 I HA . 51403 1 298 . 1 . 1 40 40 ILE HB H 1 2.046 . . . . . . . . 118 I HB . 51403 1 299 . 1 . 1 40 40 ILE C C 13 174.951 . . . . . . . . 118 I C . 51403 1 300 . 1 . 1 40 40 ILE CA C 13 58.937 . . . . . . . . 118 I CA . 51403 1 301 . 1 . 1 40 40 ILE CB C 13 36.093 . . . . . . . . 118 I CB . 51403 1 302 . 1 . 1 40 40 ILE N N 15 117.081 . . . . . . . . 118 I N . 51403 1 303 . 1 . 1 41 41 MET H H 1 8.428 . . . . . . . . 119 M H . 51403 1 304 . 1 . 1 41 41 MET HA H 1 5.206 . . . . . . . . 119 M HA . 51403 1 305 . 1 . 1 41 41 MET HB2 H 1 2.094 . . . . . . . . 119 M HB2 . 51403 1 306 . 1 . 1 41 41 MET HB3 H 1 1.827 . . . . . . . . 119 M HB3 . 51403 1 307 . 1 . 1 41 41 MET C C 13 175.276 . . . . . . . . 119 M C . 51403 1 308 . 1 . 1 41 41 MET CA C 13 55.019 . . . . . . . . 119 M CA . 51403 1 309 . 1 . 1 41 41 MET CB C 13 37.318 . . . . . . . . 119 M CB . 51403 1 310 . 1 . 1 41 41 MET N N 15 128.153 . . . . . . . . 119 M N . 51403 1 311 . 1 . 1 42 42 ASP H H 1 6.840 . . . . . . . . 120 D H . 51403 1 312 . 1 . 1 42 42 ASP HA H 1 4.513 . . . . . . . . 120 D HA . 51403 1 313 . 1 . 1 42 42 ASP HB2 H 1 3.023 . . . . . . . . 120 D HB2 . 51403 1 314 . 1 . 1 42 42 ASP HB3 H 1 2.697 . . . . . . . . 120 D HB3 . 51403 1 315 . 1 . 1 42 42 ASP C C 13 175.329 . . . . . . . . 120 D C . 51403 1 316 . 1 . 1 42 42 ASP CA C 13 55.597 . . . . . . . . 120 D CA . 51403 1 317 . 1 . 1 42 42 ASP CB C 13 39.662 . . . . . . . . 120 D CB . 51403 1 318 . 1 . 1 42 42 ASP N N 15 113.848 . . . . . . . . 120 D N . 51403 1 319 . 1 . 1 43 43 LYS H H 1 9.328 . . . . . . . . 121 K H . 51403 1 320 . 1 . 1 43 43 LYS HA H 1 4.901 . . . . . . . . 121 K HA . 51403 1 321 . 1 . 1 43 43 LYS HB2 H 1 1.792 . . . . . . . . 121 K HB2 . 51403 1 322 . 1 . 1 43 43 LYS HB3 H 1 1.627 . . . . . . . . 121 K HB3 . 51403 1 323 . 1 . 1 43 43 LYS C C 13 176.611 . . . . . . . . 121 K C . 51403 1 324 . 1 . 1 43 43 LYS CA C 13 54.041 . . . . . . . . 121 K CA . 51403 1 325 . 1 . 1 43 43 LYS CB C 13 34.804 . . . . . . . . 121 K CB . 51403 1 326 . 1 . 1 43 43 LYS N N 15 118.299 . . . . . . . . 121 K N . 51403 1 327 . 1 . 1 44 44 THR H H 1 8.430 . . . . . . . . 122 T H . 51403 1 328 . 1 . 1 44 44 THR HA H 1 4.940 . . . . . . . . 122 T HA . 51403 1 329 . 1 . 1 44 44 THR HB H 1 4.006 . . . . . . . . 122 T HB . 51403 1 330 . 1 . 1 44 44 THR C C 13 173.795 . . . . . . . . 122 T C . 51403 1 331 . 1 . 1 44 44 THR CA C 13 62.640 . . . . . . . . 122 T CA . 51403 1 332 . 1 . 1 44 44 THR CB C 13 68.992 . . . . . . . . 122 T CB . 51403 1 333 . 1 . 1 44 44 THR N N 15 117.682 . . . . . . . . 122 T N . 51403 1 334 . 1 . 1 45 45 ILE H H 1 9.158 . . . . . . . . 123 I H . 51403 1 335 . 1 . 1 45 45 ILE HA H 1 4.834 . . . . . . . . 123 I HA . 51403 1 336 . 1 . 1 45 45 ILE HB H 1 1.561 . . . . . . . . 123 I HB . 51403 1 337 . 1 . 1 45 45 ILE C C 13 173.519 . . . . . . . . 123 I C . 51403 1 338 . 1 . 1 45 45 ILE CA C 13 58.335 . . . . . . . . 123 I CA . 51403 1 339 . 1 . 1 45 45 ILE CB C 13 41.435 . . . . . . . . 123 I CB . 51403 1 340 . 1 . 1 45 45 ILE N N 15 128.820 . . . . . . . . 123 I N . 51403 1 341 . 1 . 1 46 46 ILE H H 1 9.429 . . . . . . . . 124 I H . 51403 1 342 . 1 . 1 46 46 ILE HA H 1 5.078 . . . . . . . . 124 I HA . 51403 1 343 . 1 . 1 46 46 ILE HB H 1 1.589 . . . . . . . . 124 I HB . 51403 1 344 . 1 . 1 46 46 ILE C C 13 174.855 . . . . . . . . 124 I C . 51403 1 345 . 1 . 1 46 46 ILE CA C 13 57.839 . . . . . . . . 124 I CA . 51403 1 346 . 1 . 1 46 46 ILE CB C 13 42.078 . . . . . . . . 124 I CB . 51403 1 347 . 1 . 1 46 46 ILE N N 15 126.195 . . . . . . . . 124 I N . 51403 1 348 . 1 . 1 47 47 LEU H H 1 8.655 . . . . . . . . 125 L H . 51403 1 349 . 1 . 1 47 47 LEU HA H 1 4.990 . . . . . . . . 125 L HA . 51403 1 350 . 1 . 1 47 47 LEU HB2 H 1 1.812 . . . . . . . . 125 L HB2 . 51403 1 351 . 1 . 1 47 47 LEU HB3 H 1 1.122 . . . . . . . . 125 L HB3 . 51403 1 352 . 1 . 1 47 47 LEU C C 13 173.973 . . . . . . . . 125 L C . 51403 1 353 . 1 . 1 47 47 LEU CA C 13 54.351 . . . . . . . . 125 L CA . 51403 1 354 . 1 . 1 47 47 LEU CB C 13 42.026 . . . . . . . . 125 L CB . 51403 1 355 . 1 . 1 47 47 LEU N N 15 126.717 . . . . . . . . 125 L N . 51403 1 356 . 1 . 1 48 48 LYS H H 1 8.730 . . . . . . . . 126 K H . 51403 1 357 . 1 . 1 48 48 LYS HA H 1 4.929 . . . . . . . . 126 K HA . 51403 1 358 . 1 . 1 48 48 LYS HB2 H 1 1.908 . . . . . . . . 126 K HB2 . 51403 1 359 . 1 . 1 48 48 LYS HB3 H 1 1.686 . . . . . . . . 126 K HB3 . 51403 1 360 . 1 . 1 48 48 LYS C C 13 174.890 . . . . . . . . 126 K C . 51403 1 361 . 1 . 1 48 48 LYS CA C 13 55.066 . . . . . . . . 126 K CA . 51403 1 362 . 1 . 1 48 48 LYS CB C 13 37.689 . . . . . . . . 126 K CB . 51403 1 363 . 1 . 1 48 48 LYS N N 15 117.901 . . . . . . . . 126 K N . 51403 1 364 . 1 . 1 49 49 ALA H H 1 10.410 . . . . . . . . 127 A H . 51403 1 365 . 1 . 1 49 49 ALA HA H 1 5.435 . . . . . . . . 127 A HA . 51403 1 366 . 1 . 1 49 49 ALA HB1 H 1 1.174 . . . . . . . . 127 A HB . 51403 1 367 . 1 . 1 49 49 ALA HB2 H 1 1.174 . . . . . . . . 127 A HB . 51403 1 368 . 1 . 1 49 49 ALA HB3 H 1 1.174 . . . . . . . . 127 A HB . 51403 1 369 . 1 . 1 49 49 ALA C C 13 173.080 . . . . . . . . 127 A C . 51403 1 370 . 1 . 1 49 49 ALA CA C 13 51.330 . . . . . . . . 127 A CA . 51403 1 371 . 1 . 1 49 49 ALA CB C 13 24.125 . . . . . . . . 127 A CB . 51403 1 372 . 1 . 1 49 49 ALA N N 15 123.827 . . . . . . . . 127 A N . 51403 1 373 . 1 . 1 50 50 ASN H H 1 8.660 . . . . . . . . 128 N H . 51403 1 374 . 1 . 1 50 50 ASN HA H 1 5.731 . . . . . . . . 128 N HA . 51403 1 375 . 1 . 1 50 50 ASN HB2 H 1 2.845 . . . . . . . . 128 N HB2 . 51403 1 376 . 1 . 1 50 50 ASN HB3 H 1 2.669 . . . . . . . . 128 N HB3 . 51403 1 377 . 1 . 1 50 50 ASN C C 13 175.036 . . . . . . . . 128 N C . 51403 1 378 . 1 . 1 50 50 ASN CA C 13 51.066 . . . . . . . . 128 N CA . 51403 1 379 . 1 . 1 50 50 ASN CB C 13 38.603 . . . . . . . . 128 N CB . 51403 1 380 . 1 . 1 50 50 ASN N N 15 117.471 . . . . . . . . 128 N N . 51403 1 381 . 1 . 1 51 51 PHE H H 1 9.018 . . . . . . . . 129 F H . 51403 1 382 . 1 . 1 51 51 PHE HA H 1 5.371 . . . . . . . . 129 F HA . 51403 1 383 . 1 . 1 51 51 PHE HB2 H 1 3.312 . . . . . . . . 129 F HB2 . 51403 1 384 . 1 . 1 51 51 PHE HB3 H 1 3.250 . . . . . . . . 129 F HB3 . 51403 1 385 . 1 . 1 51 51 PHE C C 13 172.540 . . . . . . . . 129 F C . 51403 1 386 . 1 . 1 51 51 PHE CA C 13 55.864 . . . . . . . . 129 F CA . 51403 1 387 . 1 . 1 51 51 PHE CB C 13 41.535 . . . . . . . . 129 F CB . 51403 1 388 . 1 . 1 51 51 PHE N N 15 120.750 . . . . . . . . 129 F N . 51403 1 389 . 1 . 1 52 52 SER H H 1 9.528 . . . . . . . . 130 S H . 51403 1 390 . 1 . 1 52 52 SER HA H 1 5.493 . . . . . . . . 130 S HA . 51403 1 391 . 1 . 1 52 52 SER HB2 H 1 3.746 . . . . . . . . 130 S HB2 . 51403 1 392 . 1 . 1 52 52 SER HB3 H 1 3.600 . . . . . . . . 130 S HB3 . 51403 1 393 . 1 . 1 52 52 SER C C 13 174.883 . . . . . . . . 130 S C . 51403 1 394 . 1 . 1 52 52 SER CA C 13 56.386 . . . . . . . . 130 S CA . 51403 1 395 . 1 . 1 52 52 SER CB C 13 66.250 . . . . . . . . 130 S CB . 51403 1 396 . 1 . 1 52 52 SER N N 15 115.164 . . . . . . . . 130 S N . 51403 1 397 . 1 . 1 53 53 VAL H H 1 8.863 . . . . . . . . 131 V H . 51403 1 398 . 1 . 1 53 53 VAL HA H 1 4.809 . . . . . . . . 131 V HA . 51403 1 399 . 1 . 1 53 53 VAL HB H 1 1.490 . . . . . . . . 131 V HB . 51403 1 400 . 1 . 1 53 53 VAL C C 13 174.536 . . . . . . . . 131 V C . 51403 1 401 . 1 . 1 53 53 VAL CA C 13 60.274 . . . . . . . . 131 V CA . 51403 1 402 . 1 . 1 53 53 VAL CB C 13 35.991 . . . . . . . . 131 V CB . 51403 1 403 . 1 . 1 53 53 VAL N N 15 119.785 . . . . . . . . 131 V N . 51403 1 404 . 1 . 1 54 54 ILE H H 1 8.604 . . . . . . . . 132 I H . 51403 1 405 . 1 . 1 54 54 ILE HA H 1 4.259 . . . . . . . . 132 I HA . 51403 1 406 . 1 . 1 54 54 ILE HB H 1 1.504 . . . . . . . . 132 I HB . 51403 1 407 . 1 . 1 54 54 ILE C C 13 175.134 . . . . . . . . 132 I C . 51403 1 408 . 1 . 1 54 54 ILE CA C 13 60.380 . . . . . . . . 132 I CA . 51403 1 409 . 1 . 1 54 54 ILE CB C 13 40.758 . . . . . . . . 132 I CB . 51403 1 410 . 1 . 1 54 54 ILE N N 15 122.809 . . . . . . . . 132 I N . 51403 1 411 . 1 . 1 55 55 PHE H H 1 8.778 . . . . . . . . 133 F H . 51403 1 412 . 1 . 1 55 55 PHE HA H 1 4.240 . . . . . . . . 133 F HA . 51403 1 413 . 1 . 1 55 55 PHE HB2 H 1 3.363 . . . . . . . . 133 F HB2 . 51403 1 414 . 1 . 1 55 55 PHE HB3 H 1 3.200 . . . . . . . . 133 F HB3 . 51403 1 415 . 1 . 1 55 55 PHE CA C 13 59.617 . . . . . . . . 133 F CA . 51403 1 416 . 1 . 1 55 55 PHE CB C 13 36.678 . . . . . . . . 133 F CB . 51403 1 417 . 1 . 1 55 55 PHE N N 15 124.352 . . . . . . . . 133 F N . 51403 1 418 . 1 . 1 56 56 ASP H H 1 8.590 . . . . . . . . 134 D H . 51403 1 419 . 1 . 1 56 56 ASP HA H 1 4.656 . . . . . . . . 134 D HA . 51403 1 420 . 1 . 1 56 56 ASP HB2 H 1 2.885 . . . . . . . . 134 D HB2 . 51403 1 421 . 1 . 1 56 56 ASP HB3 H 1 2.899 . . . . . . . . 134 D HB3 . 51403 1 422 . 1 . 1 56 56 ASP C C 13 174.647 . . . . . . . . 134 D C . 51403 1 423 . 1 . 1 56 56 ASP CA C 13 55.082 . . . . . . . . 134 D CA . 51403 1 424 . 1 . 1 56 56 ASP CB C 13 40.566 . . . . . . . . 134 D CB . 51403 1 425 . 1 . 1 56 56 ASP N N 15 115.553 . . . . . . . . 134 D N . 51403 1 426 . 1 . 1 57 57 ARG H H 1 8.167 . . . . . . . . 135 R H . 51403 1 427 . 1 . 1 57 57 ARG HA H 1 5.127 . . . . . . . . 135 R HA . 51403 1 428 . 1 . 1 57 57 ARG HB2 H 1 1.978 . . . . . . . . 135 R HB2 . 51403 1 429 . 1 . 1 57 57 ARG HB3 H 1 1.976 . . . . . . . . 135 R HB3 . 51403 1 430 . 1 . 1 57 57 ARG C C 13 174.707 . . . . . . . . 135 R C . 51403 1 431 . 1 . 1 57 57 ARG CA C 13 54.628 . . . . . . . . 135 R CA . 51403 1 432 . 1 . 1 57 57 ARG CB C 13 33.681 . . . . . . . . 135 R CB . 51403 1 433 . 1 . 1 57 57 ARG N N 15 117.327 . . . . . . . . 135 R N . 51403 1 434 . 1 . 1 58 58 LEU H H 1 8.505 . . . . . . . . 136 L H . 51403 1 435 . 1 . 1 58 58 LEU HA H 1 4.112 . . . . . . . . 136 L HA . 51403 1 436 . 1 . 1 58 58 LEU HB2 H 1 1.598 . . . . . . . . 136 L HB2 . 51403 1 437 . 1 . 1 58 58 LEU HB3 H 1 1.322 . . . . . . . . 136 L HB3 . 51403 1 438 . 1 . 1 58 58 LEU C C 13 175.135 . . . . . . . . 136 L C . 51403 1 439 . 1 . 1 58 58 LEU CA C 13 57.968 . . . . . . . . 136 L CA . 51403 1 440 . 1 . 1 58 58 LEU CB C 13 41.761 . . . . . . . . 136 L CB . 51403 1 441 . 1 . 1 58 58 LEU N N 15 123.001 . . . . . . . . 136 L N . 51403 1 442 . 1 . 1 59 59 GLU H H 1 9.436 . . . . . . . . 137 E H . 51403 1 443 . 1 . 1 59 59 GLU HA H 1 4.574 . . . . . . . . 137 E HA . 51403 1 444 . 1 . 1 59 59 GLU HB2 H 1 1.771 . . . . . . . . 137 E HB2 . 51403 1 445 . 1 . 1 59 59 GLU HB3 H 1 1.763 . . . . . . . . 137 E HB3 . 51403 1 446 . 1 . 1 59 59 GLU C C 13 174.854 . . . . . . . . 137 E C . 51403 1 447 . 1 . 1 59 59 GLU CA C 13 57.639 . . . . . . . . 137 E CA . 51403 1 448 . 1 . 1 59 59 GLU CB C 13 31.021 . . . . . . . . 137 E CB . 51403 1 449 . 1 . 1 59 59 GLU N N 15 130.089 . . . . . . . . 137 E N . 51403 1 450 . 1 . 1 60 60 THR H H 1 7.489 . . . . . . . . 138 T H . 51403 1 451 . 1 . 1 60 60 THR HA H 1 4.726 . . . . . . . . 138 T HA . 51403 1 452 . 1 . 1 60 60 THR HB H 1 3.952 . . . . . . . . 138 T HB . 51403 1 453 . 1 . 1 60 60 THR CA C 13 60.597 . . . . . . . . 138 T CA . 51403 1 454 . 1 . 1 60 60 THR CB C 13 70.079 . . . . . . . . 138 T CB . 51403 1 455 . 1 . 1 60 60 THR N N 15 111.287 . . . . . . . . 138 T N . 51403 1 456 . 1 . 1 61 61 LEU HA H 1 4.529 . . . . . . . . 139 L HA . 51403 1 457 . 1 . 1 61 61 LEU HB2 H 1 1.745 . . . . . . . . 139 L HB2 . 51403 1 458 . 1 . 1 61 61 LEU HB3 H 1 1.211 . . . . . . . . 139 L HB3 . 51403 1 459 . 1 . 1 61 61 LEU C C 13 175.103 . . . . . . . . 139 L C . 51403 1 460 . 1 . 1 61 61 LEU CA C 13 55.388 . . . . . . . . 139 L CA . 51403 1 461 . 1 . 1 61 61 LEU CB C 13 44.329 . . . . . . . . 139 L CB . 51403 1 462 . 1 . 1 62 62 ILE H H 1 8.555 . . . . . . . . 140 I H . 51403 1 463 . 1 . 1 62 62 ILE HA H 1 4.201 . . . . . . . . 140 I HA . 51403 1 464 . 1 . 1 62 62 ILE HB H 1 1.774 . . . . . . . . 140 I HB . 51403 1 465 . 1 . 1 62 62 ILE C C 13 175.497 . . . . . . . . 140 I C . 51403 1 466 . 1 . 1 62 62 ILE CA C 13 63.456 . . . . . . . . 140 I CA . 51403 1 467 . 1 . 1 62 62 ILE CB C 13 37.637 . . . . . . . . 140 I CB . 51403 1 468 . 1 . 1 62 62 ILE N N 15 127.272 . . . . . . . . 140 I N . 51403 1 469 . 1 . 1 63 63 LEU H H 1 7.770 . . . . . . . . 141 L H . 51403 1 470 . 1 . 1 63 63 LEU HA H 1 4.492 . . . . . . . . 141 L HA . 51403 1 471 . 1 . 1 63 63 LEU HB2 H 1 1.815 . . . . . . . . 141 L HB2 . 51403 1 472 . 1 . 1 63 63 LEU HB3 H 1 1.482 . . . . . . . . 141 L HB3 . 51403 1 473 . 1 . 1 63 63 LEU C C 13 173.147 . . . . . . . . 141 L C . 51403 1 474 . 1 . 1 63 63 LEU CA C 13 55.764 . . . . . . . . 141 L CA . 51403 1 475 . 1 . 1 63 63 LEU CB C 13 46.606 . . . . . . . . 141 L CB . 51403 1 476 . 1 . 1 63 63 LEU N N 15 114.626 . . . . . . . . 141 L N . 51403 1 477 . 1 . 1 64 64 LEU H H 1 8.428 . . . . . . . . 142 L H . 51403 1 478 . 1 . 1 64 64 LEU HA H 1 5.493 . . . . . . . . 142 L HA . 51403 1 479 . 1 . 1 64 64 LEU HB2 H 1 1.637 . . . . . . . . 142 L HB2 . 51403 1 480 . 1 . 1 64 64 LEU HB3 H 1 1.536 . . . . . . . . 142 L HB3 . 51403 1 481 . 1 . 1 64 64 LEU C C 13 175.856 . . . . . . . . 142 L C . 51403 1 482 . 1 . 1 64 64 LEU CA C 13 54.501 . . . . . . . . 142 L CA . 51403 1 483 . 1 . 1 64 64 LEU CB C 13 46.516 . . . . . . . . 142 L CB . 51403 1 484 . 1 . 1 64 64 LEU N N 15 127.393 . . . . . . . . 142 L N . 51403 1 485 . 1 . 1 65 65 ARG H H 1 9.419 . . . . . . . . 143 R H . 51403 1 486 . 1 . 1 65 65 ARG HA H 1 4.822 . . . . . . . . 143 R HA . 51403 1 487 . 1 . 1 65 65 ARG HB2 H 1 2.026 . . . . . . . . 143 R HB2 . 51403 1 488 . 1 . 1 65 65 ARG HB3 H 1 0.962 . . . . . . . . 143 R HB3 . 51403 1 489 . 1 . 1 65 65 ARG C C 13 171.476 . . . . . . . . 143 R C . 51403 1 490 . 1 . 1 65 65 ARG CA C 13 55.715 . . . . . . . . 143 R CA . 51403 1 491 . 1 . 1 65 65 ARG CB C 13 37.154 . . . . . . . . 143 R CB . 51403 1 492 . 1 . 1 65 65 ARG N N 15 125.604 . . . . . . . . 143 R N . 51403 1 493 . 1 . 1 66 66 ALA H H 1 7.610 . . . . . . . . 144 A H . 51403 1 494 . 1 . 1 66 66 ALA HA H 1 5.034 . . . . . . . . 144 A HA . 51403 1 495 . 1 . 1 66 66 ALA HB1 H 1 0.757 . . . . . . . . 144 A HB . 51403 1 496 . 1 . 1 66 66 ALA HB2 H 1 0.757 . . . . . . . . 144 A HB . 51403 1 497 . 1 . 1 66 66 ALA HB3 H 1 0.757 . . . . . . . . 144 A HB . 51403 1 498 . 1 . 1 66 66 ALA C C 13 174.969 . . . . . . . . 144 A C . 51403 1 499 . 1 . 1 66 66 ALA CA C 13 49.129 . . . . . . . . 144 A CA . 51403 1 500 . 1 . 1 66 66 ALA CB C 13 20.573 . . . . . . . . 144 A CB . 51403 1 501 . 1 . 1 66 66 ALA N N 15 123.810 . . . . . . . . 144 A N . 51403 1 502 . 1 . 1 67 67 PHE H H 1 9.205 . . . . . . . . 145 F H . 51403 1 503 . 1 . 1 67 67 PHE HA H 1 5.628 . . . . . . . . 145 F HA . 51403 1 504 . 1 . 1 67 67 PHE HB2 H 1 2.917 . . . . . . . . 145 F HB2 . 51403 1 505 . 1 . 1 67 67 PHE HB3 H 1 2.833 . . . . . . . . 145 F HB3 . 51403 1 506 . 1 . 1 67 67 PHE C C 13 177.354 . . . . . . . . 145 F C . 51403 1 507 . 1 . 1 67 67 PHE CA C 13 56.144 . . . . . . . . 145 F CA . 51403 1 508 . 1 . 1 67 67 PHE CB C 13 42.959 . . . . . . . . 145 F CB . 51403 1 509 . 1 . 1 67 67 PHE N N 15 121.968 . . . . . . . . 145 F N . 51403 1 510 . 1 . 1 68 68 THR H H 1 9.413 . . . . . . . . 146 T H . 51403 1 511 . 1 . 1 68 68 THR HA H 1 4.958 . . . . . . . . 146 T HA . 51403 1 512 . 1 . 1 68 68 THR HB H 1 4.965 . . . . . . . . 146 T HB . 51403 1 513 . 1 . 1 68 68 THR CA C 13 60.998 . . . . . . . . 146 T CA . 51403 1 514 . 1 . 1 68 68 THR CB C 13 71.187 . . . . . . . . 146 T CB . 51403 1 515 . 1 . 1 68 68 THR N N 15 111.760 . . . . . . . . 146 T N . 51403 1 516 . 1 . 1 69 69 GLU H H 1 9.318 . . . . . . . . 147 E H . 51403 1 517 . 1 . 1 69 69 GLU HA H 1 4.042 . . . . . . . . 147 E HA . 51403 1 518 . 1 . 1 69 69 GLU HB2 H 1 2.106 . . . . . . . . 147 E HB2 . 51403 1 519 . 1 . 1 69 69 GLU HB3 H 1 2.111 . . . . . . . . 147 E HB3 . 51403 1 520 . 1 . 1 69 69 GLU CA C 13 59.718 . . . . . . . . 147 E CA . 51403 1 521 . 1 . 1 69 69 GLU CB C 13 29.595 . . . . . . . . 147 E CB . 51403 1 522 . 1 . 1 69 69 GLU N N 15 122.748 . . . . . . . . 147 E N . 51403 1 523 . 1 . 1 70 70 GLU H H 1 8.059 . . . . . . . . 148 E H . 51403 1 524 . 1 . 1 70 70 GLU HA H 1 4.359 . . . . . . . . 148 E HA . 51403 1 525 . 1 . 1 70 70 GLU HB2 H 1 2.219 . . . . . . . . 148 E HB2 . 51403 1 526 . 1 . 1 70 70 GLU HB3 H 1 1.983 . . . . . . . . 148 E HB3 . 51403 1 527 . 1 . 1 70 70 GLU C C 13 176.958 . . . . . . . . 148 E C . 51403 1 528 . 1 . 1 70 70 GLU CA C 13 57.236 . . . . . . . . 148 E CA . 51403 1 529 . 1 . 1 70 70 GLU CB C 13 29.269 . . . . . . . . 148 E CB . 51403 1 530 . 1 . 1 70 70 GLU N N 15 115.413 . . . . . . . . 148 E N . 51403 1 531 . 1 . 1 71 71 GLY H H 1 8.113 . . . . . . . . 149 G H . 51403 1 532 . 1 . 1 71 71 GLY HA2 H 1 4.404 . . . . . . . . 149 G HA2 . 51403 1 533 . 1 . 1 71 71 GLY HA3 H 1 3.682 . . . . . . . . 149 G HA3 . 51403 1 534 . 1 . 1 71 71 GLY C C 13 173.703 . . . . . . . . 149 G C . 51403 1 535 . 1 . 1 71 71 GLY CA C 13 45.381 . . . . . . . . 149 G CA . 51403 1 536 . 1 . 1 71 71 GLY N N 15 108.029 . . . . . . . . 149 G N . 51403 1 537 . 1 . 1 72 72 ALA H H 1 7.388 . . . . . . . . 150 A H . 51403 1 538 . 1 . 1 72 72 ALA HA H 1 4.457 . . . . . . . . 150 A HA . 51403 1 539 . 1 . 1 72 72 ALA HB1 H 1 1.371 . . . . . . . . 150 A HB . 51403 1 540 . 1 . 1 72 72 ALA HB2 H 1 1.371 . . . . . . . . 150 A HB . 51403 1 541 . 1 . 1 72 72 ALA HB3 H 1 1.371 . . . . . . . . 150 A HB . 51403 1 542 . 1 . 1 72 72 ALA C C 13 176.822 . . . . . . . . 150 A C . 51403 1 543 . 1 . 1 72 72 ALA CA C 13 51.846 . . . . . . . . 150 A CA . 51403 1 544 . 1 . 1 72 72 ALA CB C 13 19.234 . . . . . . . . 150 A CB . 51403 1 545 . 1 . 1 72 72 ALA N N 15 122.911 . . . . . . . . 150 A N . 51403 1 546 . 1 . 1 73 73 ILE H H 1 8.137 . . . . . . . . 151 I H . 51403 1 547 . 1 . 1 73 73 ILE HA H 1 4.015 . . . . . . . . 151 I HA . 51403 1 548 . 1 . 1 73 73 ILE HB H 1 0.951 . . . . . . . . 151 I HB . 51403 1 549 . 1 . 1 73 73 ILE C C 13 176.422 . . . . . . . . 151 I C . 51403 1 550 . 1 . 1 73 73 ILE CA C 13 61.275 . . . . . . . . 151 I CA . 51403 1 551 . 1 . 1 73 73 ILE CB C 13 37.862 . . . . . . . . 151 I CB . 51403 1 552 . 1 . 1 73 73 ILE N N 15 122.805 . . . . . . . . 151 I N . 51403 1 553 . 1 . 1 74 74 VAL H H 1 8.126 . . . . . . . . 152 V H . 51403 1 554 . 1 . 1 74 74 VAL HA H 1 4.787 . . . . . . . . 152 V HA . 51403 1 555 . 1 . 1 74 74 VAL HB H 1 2.431 . . . . . . . . 152 V HB . 51403 1 556 . 1 . 1 74 74 VAL C C 13 174.248 . . . . . . . . 152 V C . 51403 1 557 . 1 . 1 74 74 VAL CA C 13 59.994 . . . . . . . . 152 V CA . 51403 1 558 . 1 . 1 74 74 VAL CB C 13 34.015 . . . . . . . . 152 V CB . 51403 1 559 . 1 . 1 74 74 VAL N N 15 114.498 . . . . . . . . 152 V N . 51403 1 560 . 1 . 1 75 75 GLY H H 1 6.710 . . . . . . . . 153 G H . 51403 1 561 . 1 . 1 75 75 GLY HA2 H 1 4.624 . . . . . . . . 153 G HA2 . 51403 1 562 . 1 . 1 75 75 GLY HA3 H 1 3.527 . . . . . . . . 153 G HA3 . 51403 1 563 . 1 . 1 75 75 GLY C C 13 170.982 . . . . . . . . 153 G C . 51403 1 564 . 1 . 1 75 75 GLY CA C 13 45.732 . . . . . . . . 153 G CA . 51403 1 565 . 1 . 1 75 75 GLY N N 15 106.101 . . . . . . . . 153 G N . 51403 1 566 . 1 . 1 76 76 GLU H H 1 9.331 . . . . . . . . 154 E H . 51403 1 567 . 1 . 1 76 76 GLU HA H 1 5.208 . . . . . . . . 154 E HA . 51403 1 568 . 1 . 1 76 76 GLU HB2 H 1 2.229 . . . . . . . . 154 E HB2 . 51403 1 569 . 1 . 1 76 76 GLU HB3 H 1 1.969 . . . . . . . . 154 E HB3 . 51403 1 570 . 1 . 1 76 76 GLU C C 13 174.112 . . . . . . . . 154 E C . 51403 1 571 . 1 . 1 76 76 GLU CA C 13 55.679 . . . . . . . . 154 E CA . 51403 1 572 . 1 . 1 76 76 GLU CB C 13 37.174 . . . . . . . . 154 E CB . 51403 1 573 . 1 . 1 76 76 GLU N N 15 120.652 . . . . . . . . 154 E N . 51403 1 574 . 1 . 1 77 77 ILE H H 1 9.056 . . . . . . . . 155 I H . 51403 1 575 . 1 . 1 77 77 ILE HA H 1 5.371 . . . . . . . . 155 I HA . 51403 1 576 . 1 . 1 77 77 ILE HB H 1 1.568 . . . . . . . . 155 I HB . 51403 1 577 . 1 . 1 77 77 ILE C C 13 174.089 . . . . . . . . 155 I C . 51403 1 578 . 1 . 1 77 77 ILE CA C 13 60.799 . . . . . . . . 155 I CA . 51403 1 579 . 1 . 1 77 77 ILE CB C 13 40.893 . . . . . . . . 155 I CB . 51403 1 580 . 1 . 1 77 77 ILE N N 15 124.464 . . . . . . . . 155 I N . 51403 1 581 . 1 . 1 78 78 SER H H 1 8.995 . . . . . . . . 156 S H . 51403 1 582 . 1 . 1 78 78 SER HA H 1 5.183 . . . . . . . . 156 S HA . 51403 1 583 . 1 . 1 78 78 SER HB2 H 1 3.977 . . . . . . . . 156 S HB2 . 51403 1 584 . 1 . 1 78 78 SER HB3 H 1 3.792 . . . . . . . . 156 S HB3 . 51403 1 585 . 1 . 1 78 78 SER CA C 13 54.120 . . . . . . . . 156 S CA . 51403 1 586 . 1 . 1 78 78 SER CB C 13 65.260 . . . . . . . . 156 S CB . 51403 1 587 . 1 . 1 78 78 SER N N 15 119.638 . . . . . . . . 156 S N . 51403 1 588 . 1 . 1 79 79 PRO HA H 1 4.885 . . . . . . . . 157 P HA . 51403 1 589 . 1 . 1 79 79 PRO HB2 H 1 2.358 . . . . . . . . 157 P HB2 . 51403 1 590 . 1 . 1 79 79 PRO HB3 H 1 2.103 . . . . . . . . 157 P HB3 . 51403 1 591 . 1 . 1 79 79 PRO C C 13 177.045 . . . . . . . . 157 P C . 51403 1 592 . 1 . 1 79 79 PRO CA C 13 62.530 . . . . . . . . 157 P CA . 51403 1 593 . 1 . 1 79 79 PRO CB C 13 32.626 . . . . . . . . 157 P CB . 51403 1 594 . 1 . 1 80 80 LEU H H 1 8.325 . . . . . . . . 158 L H . 51403 1 595 . 1 . 1 80 80 LEU HA H 1 4.455 . . . . . . . . 158 L HA . 51403 1 596 . 1 . 1 80 80 LEU CA C 13 52.655 . . . . . . . . 158 L CA . 51403 1 597 . 1 . 1 80 80 LEU CB C 13 42.051 . . . . . . . . 158 L CB . 51403 1 598 . 1 . 1 80 80 LEU N N 15 125.226 . . . . . . . . 158 L N . 51403 1 599 . 1 . 1 81 81 PRO HA H 1 4.454 . . . . . . . . 159 P HA . 51403 1 600 . 1 . 1 81 81 PRO HB2 H 1 2.346 . . . . . . . . 159 P HB2 . 51403 1 601 . 1 . 1 81 81 PRO HB3 H 1 2.028 . . . . . . . . 159 P HB3 . 51403 1 602 . 1 . 1 81 81 PRO C C 13 177.150 . . . . . . . . 159 P C . 51403 1 603 . 1 . 1 81 81 PRO CA C 13 64.058 . . . . . . . . 159 P CA . 51403 1 604 . 1 . 1 81 81 PRO CB C 13 32.193 . . . . . . . . 159 P CB . 51403 1 605 . 1 . 1 82 82 SER H H 1 8.195 . . . . . . . . 160 S H . 51403 1 606 . 1 . 1 82 82 SER HA H 1 4.266 . . . . . . . . 160 S HA . 51403 1 607 . 1 . 1 82 82 SER HB2 H 1 4.026 . . . . . . . . 160 S HB2 . 51403 1 608 . 1 . 1 82 82 SER HB3 H 1 3.934 . . . . . . . . 160 S HB3 . 51403 1 609 . 1 . 1 82 82 SER C C 13 173.706 . . . . . . . . 160 S C . 51403 1 610 . 1 . 1 82 82 SER CA C 13 59.252 . . . . . . . . 160 S CA . 51403 1 611 . 1 . 1 82 82 SER CB C 13 63.007 . . . . . . . . 160 S CB . 51403 1 612 . 1 . 1 82 82 SER N N 15 111.282 . . . . . . . . 160 S N . 51403 1 613 . 1 . 1 83 83 LEU H H 1 7.498 . . . . . . . . 161 L H . 51403 1 614 . 1 . 1 83 83 LEU N N 15 123.118 . . . . . . . . 161 L N . 51403 1 615 . 1 . 1 84 84 PRO HA H 1 4.443 . . . . . . . . 162 P HA . 51403 1 616 . 1 . 1 84 84 PRO HB2 H 1 2.333 . . . . . . . . 162 P HB2 . 51403 1 617 . 1 . 1 84 84 PRO HB3 H 1 1.920 . . . . . . . . 162 P HB3 . 51403 1 618 . 1 . 1 84 84 PRO C C 13 177.301 . . . . . . . . 162 P C . 51403 1 619 . 1 . 1 84 84 PRO CA C 13 63.732 . . . . . . . . 162 P CA . 51403 1 620 . 1 . 1 84 84 PRO CB C 13 32.076 . . . . . . . . 162 P CB . 51403 1 621 . 1 . 1 85 85 GLY H H 1 8.330 . . . . . . . . 163 G H . 51403 1 622 . 1 . 1 85 85 GLY HA2 H 1 3.897 . . . . . . . . 163 G HA2 . 51403 1 623 . 1 . 1 85 85 GLY HA3 H 1 3.890 . . . . . . . . 163 G HA3 . 51403 1 624 . 1 . 1 85 85 GLY C C 13 173.606 . . . . . . . . 163 G C . 51403 1 625 . 1 . 1 85 85 GLY CA C 13 45.846 . . . . . . . . 163 G CA . 51403 1 626 . 1 . 1 85 85 GLY N N 15 107.559 . . . . . . . . 163 G N . 51403 1 627 . 1 . 1 86 86 HIS H H 1 7.606 . . . . . . . . 164 H H . 51403 1 628 . 1 . 1 86 86 HIS HA H 1 5.015 . . . . . . . . 164 H HA . 51403 1 629 . 1 . 1 86 86 HIS HB2 H 1 3.452 . . . . . . . . 164 H HB2 . 51403 1 630 . 1 . 1 86 86 HIS HB3 H 1 3.192 . . . . . . . . 164 H HB3 . 51403 1 631 . 1 . 1 86 86 HIS C C 13 174.678 . . . . . . . . 164 H C . 51403 1 632 . 1 . 1 86 86 HIS CA C 13 55.581 . . . . . . . . 164 H CA . 51403 1 633 . 1 . 1 86 86 HIS CB C 13 30.618 . . . . . . . . 164 H CB . 51403 1 634 . 1 . 1 86 86 HIS N N 15 118.043 . . . . . . . . 164 H N . 51403 1 635 . 1 . 1 87 87 THR H H 1 9.289 . . . . . . . . 165 T H . 51403 1 636 . 1 . 1 87 87 THR HA H 1 4.967 . . . . . . . . 165 T HA . 51403 1 637 . 1 . 1 87 87 THR HB H 1 4.744 . . . . . . . . 165 T HB . 51403 1 638 . 1 . 1 87 87 THR C C 13 176.804 . . . . . . . . 165 T C . 51403 1 639 . 1 . 1 87 87 THR CA C 13 59.807 . . . . . . . . 165 T CA . 51403 1 640 . 1 . 1 87 87 THR CB C 13 72.762 . . . . . . . . 165 T CB . 51403 1 641 . 1 . 1 87 87 THR N N 15 111.033 . . . . . . . . 165 T N . 51403 1 642 . 1 . 1 88 88 GLY H H 1 9.052 . . . . . . . . 166 G H . 51403 1 643 . 1 . 1 88 88 GLY HA2 H 1 4.163 . . . . . . . . 166 G HA2 . 51403 1 644 . 1 . 1 88 88 GLY HA3 H 1 3.713 . . . . . . . . 166 G HA3 . 51403 1 645 . 1 . 1 88 88 GLY C C 13 176.998 . . . . . . . . 166 G C . 51403 1 646 . 1 . 1 88 88 GLY CA C 13 47.826 . . . . . . . . 166 G CA . 51403 1 647 . 1 . 1 88 88 GLY N N 15 108.292 . . . . . . . . 166 G N . 51403 1 648 . 1 . 1 89 89 GLU H H 1 8.259 . . . . . . . . 167 E H . 51403 1 649 . 1 . 1 89 89 GLU HA H 1 4.081 . . . . . . . . 167 E HA . 51403 1 650 . 1 . 1 89 89 GLU HB2 H 1 2.006 . . . . . . . . 167 E HB2 . 51403 1 651 . 1 . 1 89 89 GLU HB3 H 1 2.012 . . . . . . . . 167 E HB3 . 51403 1 652 . 1 . 1 89 89 GLU C C 13 178.413 . . . . . . . . 167 E C . 51403 1 653 . 1 . 1 89 89 GLU CA C 13 59.381 . . . . . . . . 167 E CA . 51403 1 654 . 1 . 1 89 89 GLU CB C 13 29.236 . . . . . . . . 167 E CB . 51403 1 655 . 1 . 1 89 89 GLU N N 15 122.796 . . . . . . . . 167 E N . 51403 1 656 . 1 . 1 90 90 ASP H H 1 7.759 . . . . . . . . 168 D H . 51403 1 657 . 1 . 1 90 90 ASP HA H 1 4.435 . . . . . . . . 168 D HA . 51403 1 658 . 1 . 1 90 90 ASP HB2 H 1 3.268 . . . . . . . . 168 D HB2 . 51403 1 659 . 1 . 1 90 90 ASP HB3 H 1 2.953 . . . . . . . . 168 D HB3 . 51403 1 660 . 1 . 1 90 90 ASP C C 13 179.412 . . . . . . . . 168 D C . 51403 1 661 . 1 . 1 90 90 ASP CA C 13 57.689 . . . . . . . . 168 D CA . 51403 1 662 . 1 . 1 90 90 ASP CB C 13 41.230 . . . . . . . . 168 D CB . 51403 1 663 . 1 . 1 90 90 ASP N N 15 119.976 . . . . . . . . 168 D N . 51403 1 664 . 1 . 1 91 91 VAL H H 1 7.779 . . . . . . . . 169 V H . 51403 1 665 . 1 . 1 91 91 VAL HA H 1 3.271 . . . . . . . . 169 V HA . 51403 1 666 . 1 . 1 91 91 VAL HB H 1 2.279 . . . . . . . . 169 V HB . 51403 1 667 . 1 . 1 91 91 VAL C C 13 176.770 . . . . . . . . 169 V C . 51403 1 668 . 1 . 1 91 91 VAL CA C 13 66.935 . . . . . . . . 169 V CA . 51403 1 669 . 1 . 1 91 91 VAL CB C 13 31.438 . . . . . . . . 169 V CB . 51403 1 670 . 1 . 1 91 91 VAL N N 15 120.200 . . . . . . . . 169 V N . 51403 1 671 . 1 . 1 92 92 LYS H H 1 8.058 . . . . . . . . 170 K H . 51403 1 672 . 1 . 1 92 92 LYS HA H 1 3.918 . . . . . . . . 170 K HA . 51403 1 673 . 1 . 1 92 92 LYS HB2 H 1 1.994 . . . . . . . . 170 K HB2 . 51403 1 674 . 1 . 1 92 92 LYS HB3 H 1 1.992 . . . . . . . . 170 K HB3 . 51403 1 675 . 1 . 1 92 92 LYS C C 13 179.230 . . . . . . . . 170 K C . 51403 1 676 . 1 . 1 92 92 LYS CA C 13 60.787 . . . . . . . . 170 K CA . 51403 1 677 . 1 . 1 92 92 LYS CB C 13 32.291 . . . . . . . . 170 K CB . 51403 1 678 . 1 . 1 92 92 LYS N N 15 120.443 . . . . . . . . 170 K N . 51403 1 679 . 1 . 1 93 93 ASN H H 1 8.286 . . . . . . . . 171 N H . 51403 1 680 . 1 . 1 93 93 ASN HA H 1 4.485 . . . . . . . . 171 N HA . 51403 1 681 . 1 . 1 93 93 ASN HB2 H 1 2.863 . . . . . . . . 171 N HB2 . 51403 1 682 . 1 . 1 93 93 ASN HB3 H 1 2.862 . . . . . . . . 171 N HB3 . 51403 1 683 . 1 . 1 93 93 ASN C C 13 177.708 . . . . . . . . 171 N C . 51403 1 684 . 1 . 1 93 93 ASN CA C 13 56.004 . . . . . . . . 171 N CA . 51403 1 685 . 1 . 1 93 93 ASN CB C 13 38.131 . . . . . . . . 171 N CB . 51403 1 686 . 1 . 1 93 93 ASN N N 15 117.039 . . . . . . . . 171 N N . 51403 1 687 . 1 . 1 94 94 ALA H H 1 8.336 . . . . . . . . 172 A H . 51403 1 688 . 1 . 1 94 94 ALA HA H 1 3.929 . . . . . . . . 172 A HA . 51403 1 689 . 1 . 1 94 94 ALA HB1 H 1 1.435 . . . . . . . . 172 A HB . 51403 1 690 . 1 . 1 94 94 ALA HB2 H 1 1.435 . . . . . . . . 172 A HB . 51403 1 691 . 1 . 1 94 94 ALA HB3 H 1 1.435 . . . . . . . . 172 A HB . 51403 1 692 . 1 . 1 94 94 ALA C C 13 178.863 . . . . . . . . 172 A C . 51403 1 693 . 1 . 1 94 94 ALA CA C 13 55.488 . . . . . . . . 172 A CA . 51403 1 694 . 1 . 1 94 94 ALA CB C 13 19.357 . . . . . . . . 172 A CB . 51403 1 695 . 1 . 1 94 94 ALA N N 15 123.286 . . . . . . . . 172 A N . 51403 1 696 . 1 . 1 95 95 ILE H H 1 8.558 . . . . . . . . 173 I H . 51403 1 697 . 1 . 1 95 95 ILE HA H 1 3.187 . . . . . . . . 173 I HA . 51403 1 698 . 1 . 1 95 95 ILE HB H 1 1.742 . . . . . . . . 173 I HB . 51403 1 699 . 1 . 1 95 95 ILE C C 13 177.376 . . . . . . . . 173 I C . 51403 1 700 . 1 . 1 95 95 ILE CA C 13 66.773 . . . . . . . . 173 I CA . 51403 1 701 . 1 . 1 95 95 ILE CB C 13 37.346 . . . . . . . . 173 I CB . 51403 1 702 . 1 . 1 95 95 ILE N N 15 118.990 . . . . . . . . 173 I N . 51403 1 703 . 1 . 1 96 96 GLY H H 1 7.899 . . . . . . . . 174 G H . 51403 1 704 . 1 . 1 96 96 GLY HA2 H 1 4.074 . . . . . . . . 174 G HA2 . 51403 1 705 . 1 . 1 96 96 GLY HA3 H 1 3.617 . . . . . . . . 174 G HA3 . 51403 1 706 . 1 . 1 96 96 GLY C C 13 177.401 . . . . . . . . 174 G C . 51403 1 707 . 1 . 1 96 96 GLY CA C 13 47.886 . . . . . . . . 174 G CA . 51403 1 708 . 1 . 1 96 96 GLY N N 15 106.104 . . . . . . . . 174 G N . 51403 1 709 . 1 . 1 97 97 VAL H H 1 7.847 . . . . . . . . 175 V H . 51403 1 710 . 1 . 1 97 97 VAL HA H 1 3.689 . . . . . . . . 175 V HA . 51403 1 711 . 1 . 1 97 97 VAL HB H 1 2.251 . . . . . . . . 175 V HB . 51403 1 712 . 1 . 1 97 97 VAL C C 13 179.051 . . . . . . . . 175 V C . 51403 1 713 . 1 . 1 97 97 VAL CA C 13 66.133 . . . . . . . . 175 V CA . 51403 1 714 . 1 . 1 97 97 VAL CB C 13 31.606 . . . . . . . . 175 V CB . 51403 1 715 . 1 . 1 97 97 VAL N N 15 123.524 . . . . . . . . 175 V N . 51403 1 716 . 1 . 1 98 98 LEU H H 1 8.018 . . . . . . . . 176 L H . 51403 1 717 . 1 . 1 98 98 LEU HA H 1 3.996 . . . . . . . . 176 L HA . 51403 1 718 . 1 . 1 98 98 LEU HB2 H 1 1.897 . . . . . . . . 176 L HB2 . 51403 1 719 . 1 . 1 98 98 LEU HB3 H 1 1.276 . . . . . . . . 176 L HB3 . 51403 1 720 . 1 . 1 98 98 LEU C C 13 177.495 . . . . . . . . 176 L C . 51403 1 721 . 1 . 1 98 98 LEU CA C 13 58.240 . . . . . . . . 176 L CA . 51403 1 722 . 1 . 1 98 98 LEU CB C 13 41.981 . . . . . . . . 176 L CB . 51403 1 723 . 1 . 1 98 98 LEU N N 15 122.837 . . . . . . . . 176 L N . 51403 1 724 . 1 . 1 99 99 ILE H H 1 8.932 . . . . . . . . 177 I H . 51403 1 725 . 1 . 1 99 99 ILE HA H 1 3.285 . . . . . . . . 177 I HA . 51403 1 726 . 1 . 1 99 99 ILE HB H 1 1.541 . . . . . . . . 177 I HB . 51403 1 727 . 1 . 1 99 99 ILE C C 13 178.062 . . . . . . . . 177 I C . 51403 1 728 . 1 . 1 99 99 ILE CA C 13 67.534 . . . . . . . . 177 I CA . 51403 1 729 . 1 . 1 99 99 ILE CB C 13 37.790 . . . . . . . . 177 I CB . 51403 1 730 . 1 . 1 99 99 ILE N N 15 117.800 . . . . . . . . 177 I N . 51403 1 731 . 1 . 1 100 100 GLY H H 1 8.220 . . . . . . . . 178 G H . 51403 1 732 . 1 . 1 100 100 GLY HA2 H 1 3.896 . . . . . . . . 178 G HA2 . 51403 1 733 . 1 . 1 100 100 GLY HA3 H 1 3.905 . . . . . . . . 178 G HA3 . 51403 1 734 . 1 . 1 100 100 GLY C C 13 177.463 . . . . . . . . 178 G C . 51403 1 735 . 1 . 1 100 100 GLY CA C 13 47.178 . . . . . . . . 178 G CA . 51403 1 736 . 1 . 1 100 100 GLY N N 15 105.141 . . . . . . . . 178 G N . 51403 1 737 . 1 . 1 101 101 GLY H H 1 8.154 . . . . . . . . 179 G H . 51403 1 738 . 1 . 1 101 101 GLY HA2 H 1 3.874 . . . . . . . . 179 G HA2 . 51403 1 739 . 1 . 1 101 101 GLY HA3 H 1 3.710 . . . . . . . . 179 G HA3 . 51403 1 740 . 1 . 1 101 101 GLY C C 13 176.193 . . . . . . . . 179 G C . 51403 1 741 . 1 . 1 101 101 GLY CA C 13 47.037 . . . . . . . . 179 G CA . 51403 1 742 . 1 . 1 101 101 GLY N N 15 109.358 . . . . . . . . 179 G N . 51403 1 743 . 1 . 1 102 102 LEU H H 1 8.228 . . . . . . . . 180 L H . 51403 1 744 . 1 . 1 102 102 LEU HA H 1 4.188 . . . . . . . . 180 L HA . 51403 1 745 . 1 . 1 102 102 LEU HB2 H 1 1.937 . . . . . . . . 180 L HB2 . 51403 1 746 . 1 . 1 102 102 LEU HB3 H 1 0.929 . . . . . . . . 180 L HB3 . 51403 1 747 . 1 . 1 102 102 LEU C C 13 181.819 . . . . . . . . 180 L C . 51403 1 748 . 1 . 1 102 102 LEU CA C 13 57.811 . . . . . . . . 180 L CA . 51403 1 749 . 1 . 1 102 102 LEU CB C 13 42.786 . . . . . . . . 180 L CB . 51403 1 750 . 1 . 1 102 102 LEU N N 15 121.934 . . . . . . . . 180 L N . 51403 1 751 . 1 . 1 103 103 GLU H H 1 9.322 . . . . . . . . 181 E H . 51403 1 752 . 1 . 1 103 103 GLU HA H 1 4.386 . . . . . . . . 181 E HA . 51403 1 753 . 1 . 1 103 103 GLU HB2 H 1 2.197 . . . . . . . . 181 E HB2 . 51403 1 754 . 1 . 1 103 103 GLU HB3 H 1 2.035 . . . . . . . . 181 E HB3 . 51403 1 755 . 1 . 1 103 103 GLU C C 13 180.041 . . . . . . . . 181 E C . 51403 1 756 . 1 . 1 103 103 GLU CA C 13 59.596 . . . . . . . . 181 E CA . 51403 1 757 . 1 . 1 103 103 GLU CB C 13 29.368 . . . . . . . . 181 E CB . 51403 1 758 . 1 . 1 103 103 GLU N N 15 122.075 . . . . . . . . 181 E N . 51403 1 759 . 1 . 1 104 104 ALA H H 1 7.710 . . . . . . . . 182 A H . 51403 1 760 . 1 . 1 104 104 ALA HA H 1 4.271 . . . . . . . . 182 A HA . 51403 1 761 . 1 . 1 104 104 ALA HB1 H 1 1.532 . . . . . . . . 182 A HB . 51403 1 762 . 1 . 1 104 104 ALA HB2 H 1 1.532 . . . . . . . . 182 A HB . 51403 1 763 . 1 . 1 104 104 ALA HB3 H 1 1.532 . . . . . . . . 182 A HB . 51403 1 764 . 1 . 1 104 104 ALA C C 13 177.783 . . . . . . . . 182 A C . 51403 1 765 . 1 . 1 104 104 ALA CA C 13 54.405 . . . . . . . . 182 A CA . 51403 1 766 . 1 . 1 104 104 ALA CB C 13 17.889 . . . . . . . . 182 A CB . 51403 1 767 . 1 . 1 104 104 ALA N N 15 121.942 . . . . . . . . 182 A N . 51403 1 768 . 1 . 1 105 105 ASN H H 1 6.955 . . . . . . . . 183 N H . 51403 1 769 . 1 . 1 105 105 ASN HA H 1 5.114 . . . . . . . . 183 N HA . 51403 1 770 . 1 . 1 105 105 ASN HB2 H 1 3.629 . . . . . . . . 183 N HB2 . 51403 1 771 . 1 . 1 105 105 ASN HB3 H 1 2.455 . . . . . . . . 183 N HB3 . 51403 1 772 . 1 . 1 105 105 ASN C C 13 172.981 . . . . . . . . 183 N C . 51403 1 773 . 1 . 1 105 105 ASN CA C 13 51.808 . . . . . . . . 183 N CA . 51403 1 774 . 1 . 1 105 105 ASN CB C 13 38.403 . . . . . . . . 183 N CB . 51403 1 775 . 1 . 1 105 105 ASN N N 15 117.078 . . . . . . . . 183 N N . 51403 1 776 . 1 . 1 106 106 ASP H H 1 7.806 . . . . . . . . 184 D H . 51403 1 777 . 1 . 1 106 106 ASP HA H 1 4.367 . . . . . . . . 184 D HA . 51403 1 778 . 1 . 1 106 106 ASP HB2 H 1 3.108 . . . . . . . . 184 D HB2 . 51403 1 779 . 1 . 1 106 106 ASP HB3 H 1 2.887 . . . . . . . . 184 D HB3 . 51403 1 780 . 1 . 1 106 106 ASP C C 13 175.228 . . . . . . . . 184 D C . 51403 1 781 . 1 . 1 106 106 ASP CA C 13 56.025 . . . . . . . . 184 D CA . 51403 1 782 . 1 . 1 106 106 ASP CB C 13 38.198 . . . . . . . . 184 D CB . 51403 1 783 . 1 . 1 106 106 ASP N N 15 111.663 . . . . . . . . 184 D N . 51403 1 784 . 1 . 1 107 107 ASN H H 1 7.113 . . . . . . . . 185 N H . 51403 1 785 . 1 . 1 107 107 ASN HA H 1 5.364 . . . . . . . . 185 N HA . 51403 1 786 . 1 . 1 107 107 ASN HB2 H 1 2.396 . . . . . . . . 185 N HB2 . 51403 1 787 . 1 . 1 107 107 ASN HB3 H 1 1.940 . . . . . . . . 185 N HB3 . 51403 1 788 . 1 . 1 107 107 ASN C C 13 175.255 . . . . . . . . 185 N C . 51403 1 789 . 1 . 1 107 107 ASN CA C 13 53.028 . . . . . . . . 185 N CA . 51403 1 790 . 1 . 1 107 107 ASN CB C 13 40.329 . . . . . . . . 185 N CB . 51403 1 791 . 1 . 1 107 107 ASN N N 15 112.632 . . . . . . . . 185 N N . 51403 1 792 . 1 . 1 108 108 THR H H 1 8.820 . . . . . . . . 186 T H . 51403 1 793 . 1 . 1 108 108 THR HA H 1 4.499 . . . . . . . . 186 T HA . 51403 1 794 . 1 . 1 108 108 THR HB H 1 4.048 . . . . . . . . 186 T HB . 51403 1 795 . 1 . 1 108 108 THR C C 13 173.344 . . . . . . . . 186 T C . 51403 1 796 . 1 . 1 108 108 THR CA C 13 62.331 . . . . . . . . 186 T CA . 51403 1 797 . 1 . 1 108 108 THR CB C 13 70.034 . . . . . . . . 186 T CB . 51403 1 798 . 1 . 1 108 108 THR N N 15 119.972 . . . . . . . . 186 T N . 51403 1 799 . 1 . 1 109 109 VAL H H 1 9.350 . . . . . . . . 187 V H . 51403 1 800 . 1 . 1 109 109 VAL HA H 1 4.761 . . . . . . . . 187 V HA . 51403 1 801 . 1 . 1 109 109 VAL HB H 1 1.926 . . . . . . . . 187 V HB . 51403 1 802 . 1 . 1 109 109 VAL C C 13 175.001 . . . . . . . . 187 V C . 51403 1 803 . 1 . 1 109 109 VAL CA C 13 61.681 . . . . . . . . 187 V CA . 51403 1 804 . 1 . 1 109 109 VAL CB C 13 33.157 . . . . . . . . 187 V CB . 51403 1 805 . 1 . 1 109 109 VAL N N 15 127.538 . . . . . . . . 187 V N . 51403 1 806 . 1 . 1 110 110 ARG H H 1 9.310 . . . . . . . . 188 R H . 51403 1 807 . 1 . 1 110 110 ARG HA H 1 4.840 . . . . . . . . 188 R HA . 51403 1 808 . 1 . 1 110 110 ARG HB2 H 1 1.892 . . . . . . . . 188 R HB2 . 51403 1 809 . 1 . 1 110 110 ARG HB3 H 1 1.727 . . . . . . . . 188 R HB3 . 51403 1 810 . 1 . 1 110 110 ARG C C 13 174.705 . . . . . . . . 188 R C . 51403 1 811 . 1 . 1 110 110 ARG CA C 13 53.828 . . . . . . . . 188 R CA . 51403 1 812 . 1 . 1 110 110 ARG CB C 13 33.317 . . . . . . . . 188 R CB . 51403 1 813 . 1 . 1 110 110 ARG N N 15 128.027 . . . . . . . . 188 R N . 51403 1 814 . 1 . 1 111 111 VAL H H 1 8.518 . . . . . . . . 189 V H . 51403 1 815 . 1 . 1 111 111 VAL HA H 1 5.056 . . . . . . . . 189 V HA . 51403 1 816 . 1 . 1 111 111 VAL HB H 1 2.137 . . . . . . . . 189 V HB . 51403 1 817 . 1 . 1 111 111 VAL C C 13 176.111 . . . . . . . . 189 V C . 51403 1 818 . 1 . 1 111 111 VAL CA C 13 58.849 . . . . . . . . 189 V CA . 51403 1 819 . 1 . 1 111 111 VAL CB C 13 35.193 . . . . . . . . 189 V CB . 51403 1 820 . 1 . 1 111 111 VAL N N 15 111.613 . . . . . . . . 189 V N . 51403 1 821 . 1 . 1 112 112 THR H H 1 7.253 . . . . . . . . 190 T H . 51403 1 822 . 1 . 1 112 112 THR HA H 1 4.311 . . . . . . . . 190 T HA . 51403 1 823 . 1 . 1 112 112 THR HB H 1 4.758 . . . . . . . . 190 T HB . 51403 1 824 . 1 . 1 112 112 THR C C 13 175.653 . . . . . . . . 190 T C . 51403 1 825 . 1 . 1 112 112 THR CA C 13 61.897 . . . . . . . . 190 T CA . 51403 1 826 . 1 . 1 112 112 THR CB C 13 71.479 . . . . . . . . 190 T CB . 51403 1 827 . 1 . 1 112 112 THR N N 15 112.190 . . . . . . . . 190 T N . 51403 1 828 . 1 . 1 113 113 GLU H H 1 9.158 . . . . . . . . 191 E H . 51403 1 829 . 1 . 1 113 113 GLU HA H 1 4.081 . . . . . . . . 191 E HA . 51403 1 830 . 1 . 1 113 113 GLU HB2 H 1 2.115 . . . . . . . . 191 E HB2 . 51403 1 831 . 1 . 1 113 113 GLU HB3 H 1 2.115 . . . . . . . . 191 E HB3 . 51403 1 832 . 1 . 1 113 113 GLU C C 13 178.265 . . . . . . . . 191 E C . 51403 1 833 . 1 . 1 113 113 GLU CA C 13 59.390 . . . . . . . . 191 E CA . 51403 1 834 . 1 . 1 113 113 GLU CB C 13 29.243 . . . . . . . . 191 E CB . 51403 1 835 . 1 . 1 113 113 GLU N N 15 121.015 . . . . . . . . 191 E N . 51403 1 836 . 1 . 1 114 114 THR H H 1 7.767 . . . . . . . . 192 T H . 51403 1 837 . 1 . 1 114 114 THR HA H 1 4.004 . . . . . . . . 192 T HA . 51403 1 838 . 1 . 1 114 114 THR HB H 1 4.508 . . . . . . . . 192 T HB . 51403 1 839 . 1 . 1 114 114 THR C C 13 177.388 . . . . . . . . 192 T C . 51403 1 840 . 1 . 1 114 114 THR CA C 13 65.069 . . . . . . . . 192 T CA . 51403 1 841 . 1 . 1 114 114 THR CB C 13 67.388 . . . . . . . . 192 T CB . 51403 1 842 . 1 . 1 114 114 THR N N 15 112.077 . . . . . . . . 192 T N . 51403 1 843 . 1 . 1 115 115 ILE H H 1 7.603 . . . . . . . . 193 I H . 51403 1 844 . 1 . 1 115 115 ILE HA H 1 3.586 . . . . . . . . 193 I HA . 51403 1 845 . 1 . 1 115 115 ILE HB H 1 1.962 . . . . . . . . 193 I HB . 51403 1 846 . 1 . 1 115 115 ILE C C 13 178.407 . . . . . . . . 193 I C . 51403 1 847 . 1 . 1 115 115 ILE CA C 13 66.197 . . . . . . . . 193 I CA . 51403 1 848 . 1 . 1 115 115 ILE CB C 13 38.340 . . . . . . . . 193 I CB . 51403 1 849 . 1 . 1 115 115 ILE N N 15 121.848 . . . . . . . . 193 I N . 51403 1 850 . 1 . 1 116 116 GLN H H 1 8.459 . . . . . . . . 194 Q H . 51403 1 851 . 1 . 1 116 116 GLN HA H 1 4.168 . . . . . . . . 194 Q HA . 51403 1 852 . 1 . 1 116 116 GLN HB2 H 1 2.129 . . . . . . . . 194 Q HB2 . 51403 1 853 . 1 . 1 116 116 GLN HB3 H 1 2.129 . . . . . . . . 194 Q HB3 . 51403 1 854 . 1 . 1 116 116 GLN C C 13 177.107 . . . . . . . . 194 Q C . 51403 1 855 . 1 . 1 116 116 GLN CA C 13 59.037 . . . . . . . . 194 Q CA . 51403 1 856 . 1 . 1 116 116 GLN CB C 13 29.035 . . . . . . . . 194 Q CB . 51403 1 857 . 1 . 1 116 116 GLN N N 15 120.659 . . . . . . . . 194 Q N . 51403 1 858 . 1 . 1 117 117 ARG H H 1 8.075 . . . . . . . . 195 R H . 51403 1 859 . 1 . 1 117 117 ARG HA H 1 3.895 . . . . . . . . 195 R HA . 51403 1 860 . 1 . 1 117 117 ARG HB2 H 1 1.611 . . . . . . . . 195 R HB2 . 51403 1 861 . 1 . 1 117 117 ARG HB3 H 1 1.259 . . . . . . . . 195 R HB3 . 51403 1 862 . 1 . 1 117 117 ARG C C 13 178.092 . . . . . . . . 195 R C . 51403 1 863 . 1 . 1 117 117 ARG CA C 13 58.550 . . . . . . . . 195 R CA . 51403 1 864 . 1 . 1 117 117 ARG CB C 13 30.806 . . . . . . . . 195 R CB . 51403 1 865 . 1 . 1 117 117 ARG N N 15 115.013 . . . . . . . . 195 R N . 51403 1 866 . 1 . 1 118 118 PHE H H 1 7.511 . . . . . . . . 196 F H . 51403 1 867 . 1 . 1 118 118 PHE HA H 1 4.836 . . . . . . . . 196 F HA . 51403 1 868 . 1 . 1 118 118 PHE HB2 H 1 3.013 . . . . . . . . 196 F HB2 . 51403 1 869 . 1 . 1 118 118 PHE HB3 H 1 2.796 . . . . . . . . 196 F HB3 . 51403 1 870 . 1 . 1 118 118 PHE C C 13 175.753 . . . . . . . . 196 F C . 51403 1 871 . 1 . 1 118 118 PHE CA C 13 59.407 . . . . . . . . 196 F CA . 51403 1 872 . 1 . 1 118 118 PHE CB C 13 41.898 . . . . . . . . 196 F CB . 51403 1 873 . 1 . 1 118 118 PHE N N 15 111.645 . . . . . . . . 196 F N . 51403 1 874 . 1 . 1 119 119 ALA H H 1 8.674 . . . . . . . . 197 A H . 51403 1 875 . 1 . 1 119 119 ALA HA H 1 4.667 . . . . . . . . 197 A HA . 51403 1 876 . 1 . 1 119 119 ALA HB1 H 1 1.013 . . . . . . . . 197 A HB . 51403 1 877 . 1 . 1 119 119 ALA HB2 H 1 1.013 . . . . . . . . 197 A HB . 51403 1 878 . 1 . 1 119 119 ALA HB3 H 1 1.013 . . . . . . . . 197 A HB . 51403 1 879 . 1 . 1 119 119 ALA C C 13 175.544 . . . . . . . . 197 A C . 51403 1 880 . 1 . 1 119 119 ALA CA C 13 52.536 . . . . . . . . 197 A CA . 51403 1 881 . 1 . 1 119 119 ALA CB C 13 21.733 . . . . . . . . 197 A CB . 51403 1 882 . 1 . 1 119 119 ALA N N 15 121.292 . . . . . . . . 197 A N . 51403 1 883 . 1 . 1 120 120 TRP H H 1 7.946 . . . . . . . . 198 W H . 51403 1 884 . 1 . 1 120 120 TRP HA H 1 4.768 . . . . . . . . 198 W HA . 51403 1 885 . 1 . 1 120 120 TRP HB2 H 1 3.045 . . . . . . . . 198 W HB2 . 51403 1 886 . 1 . 1 120 120 TRP HB3 H 1 3.009 . . . . . . . . 198 W HB3 . 51403 1 887 . 1 . 1 120 120 TRP C C 13 173.873 . . . . . . . . 198 W C . 51403 1 888 . 1 . 1 120 120 TRP CA C 13 56.645 . . . . . . . . 198 W CA . 51403 1 889 . 1 . 1 120 120 TRP CB C 13 31.958 . . . . . . . . 198 W CB . 51403 1 890 . 1 . 1 120 120 TRP N N 15 119.666 . . . . . . . . 198 W N . 51403 1 891 . 1 . 1 121 121 ARG H H 1 7.392 . . . . . . . . 199 R H . 51403 1 892 . 1 . 1 121 121 ARG HA H 1 4.216 . . . . . . . . 199 R HA . 51403 1 893 . 1 . 1 121 121 ARG HB2 H 1 1.693 . . . . . . . . 199 R HB2 . 51403 1 894 . 1 . 1 121 121 ARG HB3 H 1 1.565 . . . . . . . . 199 R HB3 . 51403 1 895 . 1 . 1 121 121 ARG C C 13 175.390 . . . . . . . . 199 R C . 51403 1 896 . 1 . 1 121 121 ARG CA C 13 55.513 . . . . . . . . 199 R CA . 51403 1 897 . 1 . 1 121 121 ARG CB C 13 31.058 . . . . . . . . 199 R CB . 51403 1 898 . 1 . 1 121 121 ARG N N 15 121.149 . . . . . . . . 199 R N . 51403 1 899 . 1 . 1 122 122 ASN H H 1 8.298 . . . . . . . . 200 N H . 51403 1 900 . 1 . 1 122 122 ASN HA H 1 4.476 . . . . . . . . 200 N HA . 51403 1 901 . 1 . 1 122 122 ASN HB2 H 1 2.710 . . . . . . . . 200 N HB2 . 51403 1 902 . 1 . 1 122 122 ASN HB3 H 1 2.593 . . . . . . . . 200 N HB3 . 51403 1 903 . 1 . 1 122 122 ASN C C 13 175.414 . . . . . . . . 200 N C . 51403 1 904 . 1 . 1 122 122 ASN CA C 13 53.274 . . . . . . . . 200 N CA . 51403 1 905 . 1 . 1 122 122 ASN CB C 13 38.948 . . . . . . . . 200 N CB . 51403 1 906 . 1 . 1 122 122 ASN N N 15 120.193 . . . . . . . . 200 N N . 51403 1 907 . 1 . 1 123 123 SER H H 1 8.273 . . . . . . . . 201 S H . 51403 1 908 . 1 . 1 123 123 SER HA H 1 4.368 . . . . . . . . 201 S HA . 51403 1 909 . 1 . 1 123 123 SER HB2 H 1 3.868 . . . . . . . . 201 S HB2 . 51403 1 910 . 1 . 1 123 123 SER HB3 H 1 3.785 . . . . . . . . 201 S HB3 . 51403 1 911 . 1 . 1 123 123 SER C C 13 174.483 . . . . . . . . 201 S C . 51403 1 912 . 1 . 1 123 123 SER CA C 13 58.623 . . . . . . . . 201 S CA . 51403 1 913 . 1 . 1 123 123 SER CB C 13 63.858 . . . . . . . . 201 S CB . 51403 1 914 . 1 . 1 123 123 SER N N 15 116.421 . . . . . . . . 201 S N . 51403 1 915 . 1 . 1 124 124 ASP H H 1 8.381 . . . . . . . . 202 D H . 51403 1 916 . 1 . 1 124 124 ASP HA H 1 4.556 . . . . . . . . 202 D HA . 51403 1 917 . 1 . 1 124 124 ASP HB2 H 1 2.623 . . . . . . . . 202 D HB2 . 51403 1 918 . 1 . 1 124 124 ASP HB3 H 1 2.648 . . . . . . . . 202 D HB3 . 51403 1 919 . 1 . 1 124 124 ASP C C 13 176.472 . . . . . . . . 202 D C . 51403 1 920 . 1 . 1 124 124 ASP CA C 13 54.902 . . . . . . . . 202 D CA . 51403 1 921 . 1 . 1 124 124 ASP CB C 13 40.921 . . . . . . . . 202 D CB . 51403 1 922 . 1 . 1 124 124 ASP N N 15 122.230 . . . . . . . . 202 D N . 51403 1 923 . 1 . 1 125 125 GLU H H 1 8.207 . . . . . . . . 203 E H . 51403 1 924 . 1 . 1 125 125 GLU HA H 1 4.232 . . . . . . . . 203 E HA . 51403 1 925 . 1 . 1 125 125 GLU HB2 H 1 2.051 . . . . . . . . 203 E HB2 . 51403 1 926 . 1 . 1 125 125 GLU HB3 H 1 1.882 . . . . . . . . 203 E HB3 . 51403 1 927 . 1 . 1 125 125 GLU C C 13 176.441 . . . . . . . . 203 E C . 51403 1 928 . 1 . 1 125 125 GLU CA C 13 56.713 . . . . . . . . 203 E CA . 51403 1 929 . 1 . 1 125 125 GLU CB C 13 30.161 . . . . . . . . 203 E CB . 51403 1 930 . 1 . 1 125 125 GLU N N 15 120.133 . . . . . . . . 203 E N . 51403 1 931 . 1 . 1 126 126 ASP H H 1 8.180 . . . . . . . . 204 D H . 51403 1 932 . 1 . 1 126 126 ASP HA H 1 4.558 . . . . . . . . 204 D HA . 51403 1 933 . 1 . 1 126 126 ASP HB2 H 1 2.788 . . . . . . . . 204 D HB2 . 51403 1 934 . 1 . 1 126 126 ASP HB3 H 1 2.658 . . . . . . . . 204 D HB3 . 51403 1 935 . 1 . 1 126 126 ASP C C 13 176.882 . . . . . . . . 204 D C . 51403 1 936 . 1 . 1 126 126 ASP CA C 13 54.683 . . . . . . . . 204 D CA . 51403 1 937 . 1 . 1 126 126 ASP CB C 13 41.276 . . . . . . . . 204 D CB . 51403 1 938 . 1 . 1 126 126 ASP N N 15 120.739 . . . . . . . . 204 D N . 51403 1 939 . 1 . 1 127 127 GLY H H 1 8.304 . . . . . . . . 205 G H . 51403 1 940 . 1 . 1 127 127 GLY HA2 H 1 3.901 . . . . . . . . 205 G HA2 . 51403 1 941 . 1 . 1 127 127 GLY HA3 H 1 3.903 . . . . . . . . 205 G HA3 . 51403 1 942 . 1 . 1 127 127 GLY C C 13 173.682 . . . . . . . . 205 G C . 51403 1 943 . 1 . 1 127 127 GLY CA C 13 45.728 . . . . . . . . 205 G CA . 51403 1 944 . 1 . 1 127 127 GLY N N 15 109.518 . . . . . . . . 205 G N . 51403 1 945 . 1 . 1 128 128 ARG H H 1 7.729 . . . . . . . . 206 R H . 51403 1 946 . 1 . 1 128 128 ARG HA H 1 4.145 . . . . . . . . 206 R HA . 51403 1 947 . 1 . 1 128 128 ARG HB2 H 1 1.835 . . . . . . . . 206 R HB2 . 51403 1 948 . 1 . 1 128 128 ARG HB3 H 1 1.719 . . . . . . . . 206 R HB3 . 51403 1 949 . 1 . 1 128 128 ARG CA C 13 57.620 . . . . . . . . 206 R CA . 51403 1 950 . 1 . 1 128 128 ARG CB C 13 31.239 . . . . . . . . 206 R CB . 51403 1 951 . 1 . 1 128 128 ARG N N 15 125.541 . . . . . . . . 206 R N . 51403 1 stop_ save_