data_19995 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19995 _Entry.Title ; LysRS Anticodon Binding Domian 72-207 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-30 _Entry.Accession_date 2014-05-30 _Entry.Last_release_date 2014-05-30 _Entry.Original_release_date 2014-05-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'LysRS Anticodon Binding Domian 72-207 assigned chemical shifts' _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 Ameeq Mushtaq . Ul . . 19995 2 Hye Cho . Young . . 19995 3 Young Jeon . Ho . . 19995 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19995 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 19995 '15N chemical shifts' 102 19995 '1H chemical shifts' 102 19995 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 . . 2017-07-05 . original BMRB . 19995 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19993 'Lysyl t-RNA synthetase 1-72' 19995 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19995 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24983501 _Citation.Full_citation . _Citation.Title ; Characterization of the interaction between lysyl-tRNA synthetase and laminin receptor by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 588 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3468 _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 2851 _Citation.Page_last 2858 _Citation.Year 2014 _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 'Hye Young' Cho H. Y. . . 19995 1 2 Ameeq 'Ul Mushtaq' A. . . . 19995 1 3 'Jin Young' Lee J. Y. . . 19995 1 4 'Dae Gyu' Kim D. G. . . 19995 1 5 'Min Sook' Seok M. S. . . 19995 1 6 Minseok Jang M. . . . 19995 1 7 Byung-Woo Han B. W. . . 19995 1 8 Sunghoon Kim S. . . . 19995 1 9 'Young Ho' Jeon Y. H. . . 19995 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19995 _Assembly.ID 1 _Assembly.Name 'LysRS Anticodon Binding Domain 72-207' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'LysRS ABD 72-207' 1 $LysRS_ABD_72-207 A . yes native no no . . . 19995 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LysRS_ABD_72-207 _Entity.Sf_category entity _Entity.Sf_framecode LysRS_ABD_72-207 _Entity.Entry_ID 19995 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LysRS_ABD_72-207 _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 ; DPNQYYKIRSQAIHQLKVNG EDPYPHKFHVDISLTDFIQK YSHLQPGDHLTDITLKVAGR IHAKRASGGKLIFYDLRGEG VKLQVMANSRNYKSEEEFIH INNKLRRGDIIGVQGNPGKT KKGELSIIPYEITLLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 72 ASP . 19995 1 2 73 PRO . 19995 1 3 74 ASN . 19995 1 4 75 GLN . 19995 1 5 76 TYR . 19995 1 6 77 TYR . 19995 1 7 78 LYS . 19995 1 8 79 ILE . 19995 1 9 80 ARG . 19995 1 10 81 SER . 19995 1 11 82 GLN . 19995 1 12 83 ALA . 19995 1 13 84 ILE . 19995 1 14 85 HIS . 19995 1 15 86 GLN . 19995 1 16 87 LEU . 19995 1 17 88 LYS . 19995 1 18 89 VAL . 19995 1 19 90 ASN . 19995 1 20 91 GLY . 19995 1 21 92 GLU . 19995 1 22 93 ASP . 19995 1 23 94 PRO . 19995 1 24 95 TYR . 19995 1 25 96 PRO . 19995 1 26 97 HIS . 19995 1 27 98 LYS . 19995 1 28 99 PHE . 19995 1 29 100 HIS . 19995 1 30 101 VAL . 19995 1 31 102 ASP . 19995 1 32 103 ILE . 19995 1 33 104 SER . 19995 1 34 105 LEU . 19995 1 35 106 THR . 19995 1 36 107 ASP . 19995 1 37 108 PHE . 19995 1 38 109 ILE . 19995 1 39 110 GLN . 19995 1 40 111 LYS . 19995 1 41 112 TYR . 19995 1 42 113 SER . 19995 1 43 114 HIS . 19995 1 44 115 LEU . 19995 1 45 116 GLN . 19995 1 46 117 PRO . 19995 1 47 118 GLY . 19995 1 48 119 ASP . 19995 1 49 120 HIS . 19995 1 50 121 LEU . 19995 1 51 122 THR . 19995 1 52 123 ASP . 19995 1 53 124 ILE . 19995 1 54 125 THR . 19995 1 55 126 LEU . 19995 1 56 127 LYS . 19995 1 57 128 VAL . 19995 1 58 129 ALA . 19995 1 59 130 GLY . 19995 1 60 131 ARG . 19995 1 61 132 ILE . 19995 1 62 133 HIS . 19995 1 63 134 ALA . 19995 1 64 135 LYS . 19995 1 65 136 ARG . 19995 1 66 137 ALA . 19995 1 67 138 SER . 19995 1 68 139 GLY . 19995 1 69 140 GLY . 19995 1 70 141 LYS . 19995 1 71 142 LEU . 19995 1 72 143 ILE . 19995 1 73 144 PHE . 19995 1 74 145 TYR . 19995 1 75 146 ASP . 19995 1 76 147 LEU . 19995 1 77 148 ARG . 19995 1 78 149 GLY . 19995 1 79 150 GLU . 19995 1 80 151 GLY . 19995 1 81 152 VAL . 19995 1 82 153 LYS . 19995 1 83 154 LEU . 19995 1 84 155 GLN . 19995 1 85 156 VAL . 19995 1 86 157 MET . 19995 1 87 158 ALA . 19995 1 88 159 ASN . 19995 1 89 160 SER . 19995 1 90 161 ARG . 19995 1 91 162 ASN . 19995 1 92 163 TYR . 19995 1 93 164 LYS . 19995 1 94 165 SER . 19995 1 95 166 GLU . 19995 1 96 167 GLU . 19995 1 97 168 GLU . 19995 1 98 169 PHE . 19995 1 99 170 ILE . 19995 1 100 171 HIS . 19995 1 101 172 ILE . 19995 1 102 173 ASN . 19995 1 103 174 ASN . 19995 1 104 175 LYS . 19995 1 105 176 LEU . 19995 1 106 177 ARG . 19995 1 107 178 ARG . 19995 1 108 179 GLY . 19995 1 109 180 ASP . 19995 1 110 181 ILE . 19995 1 111 182 ILE . 19995 1 112 183 GLY . 19995 1 113 184 VAL . 19995 1 114 185 GLN . 19995 1 115 186 GLY . 19995 1 116 187 ASN . 19995 1 117 188 PRO . 19995 1 118 189 GLY . 19995 1 119 190 LYS . 19995 1 120 191 THR . 19995 1 121 192 LYS . 19995 1 122 193 LYS . 19995 1 123 194 GLY . 19995 1 124 195 GLU . 19995 1 125 196 LEU . 19995 1 126 197 SER . 19995 1 127 198 ILE . 19995 1 128 199 ILE . 19995 1 129 200 PRO . 19995 1 130 201 TYR . 19995 1 131 202 GLU . 19995 1 132 203 ILE . 19995 1 133 204 THR . 19995 1 134 205 LEU . 19995 1 135 206 LEU . 19995 1 136 207 SER . 19995 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 . ASP 1 1 19995 1 . PRO 2 2 19995 1 . ASN 3 3 19995 1 . GLN 4 4 19995 1 . TYR 5 5 19995 1 . TYR 6 6 19995 1 . LYS 7 7 19995 1 . ILE 8 8 19995 1 . ARG 9 9 19995 1 . SER 10 10 19995 1 . GLN 11 11 19995 1 . ALA 12 12 19995 1 . ILE 13 13 19995 1 . HIS 14 14 19995 1 . GLN 15 15 19995 1 . LEU 16 16 19995 1 . LYS 17 17 19995 1 . VAL 18 18 19995 1 . ASN 19 19 19995 1 . GLY 20 20 19995 1 . GLU 21 21 19995 1 . ASP 22 22 19995 1 . PRO 23 23 19995 1 . TYR 24 24 19995 1 . PRO 25 25 19995 1 . HIS 26 26 19995 1 . LYS 27 27 19995 1 . PHE 28 28 19995 1 . HIS 29 29 19995 1 . VAL 30 30 19995 1 . ASP 31 31 19995 1 . ILE 32 32 19995 1 . SER 33 33 19995 1 . LEU 34 34 19995 1 . THR 35 35 19995 1 . ASP 36 36 19995 1 . PHE 37 37 19995 1 . ILE 38 38 19995 1 . GLN 39 39 19995 1 . LYS 40 40 19995 1 . TYR 41 41 19995 1 . SER 42 42 19995 1 . HIS 43 43 19995 1 . LEU 44 44 19995 1 . GLN 45 45 19995 1 . PRO 46 46 19995 1 . GLY 47 47 19995 1 . ASP 48 48 19995 1 . HIS 49 49 19995 1 . LEU 50 50 19995 1 . THR 51 51 19995 1 . ASP 52 52 19995 1 . ILE 53 53 19995 1 . THR 54 54 19995 1 . LEU 55 55 19995 1 . LYS 56 56 19995 1 . VAL 57 57 19995 1 . ALA 58 58 19995 1 . GLY 59 59 19995 1 . ARG 60 60 19995 1 . ILE 61 61 19995 1 . HIS 62 62 19995 1 . ALA 63 63 19995 1 . LYS 64 64 19995 1 . ARG 65 65 19995 1 . ALA 66 66 19995 1 . SER 67 67 19995 1 . GLY 68 68 19995 1 . GLY 69 69 19995 1 . LYS 70 70 19995 1 . LEU 71 71 19995 1 . ILE 72 72 19995 1 . PHE 73 73 19995 1 . TYR 74 74 19995 1 . ASP 75 75 19995 1 . LEU 76 76 19995 1 . ARG 77 77 19995 1 . GLY 78 78 19995 1 . GLU 79 79 19995 1 . GLY 80 80 19995 1 . VAL 81 81 19995 1 . LYS 82 82 19995 1 . LEU 83 83 19995 1 . GLN 84 84 19995 1 . VAL 85 85 19995 1 . MET 86 86 19995 1 . ALA 87 87 19995 1 . ASN 88 88 19995 1 . SER 89 89 19995 1 . ARG 90 90 19995 1 . ASN 91 91 19995 1 . TYR 92 92 19995 1 . LYS 93 93 19995 1 . SER 94 94 19995 1 . GLU 95 95 19995 1 . GLU 96 96 19995 1 . GLU 97 97 19995 1 . PHE 98 98 19995 1 . ILE 99 99 19995 1 . HIS 100 100 19995 1 . ILE 101 101 19995 1 . ASN 102 102 19995 1 . ASN 103 103 19995 1 . LYS 104 104 19995 1 . LEU 105 105 19995 1 . ARG 106 106 19995 1 . ARG 107 107 19995 1 . GLY 108 108 19995 1 . ASP 109 109 19995 1 . ILE 110 110 19995 1 . ILE 111 111 19995 1 . GLY 112 112 19995 1 . VAL 113 113 19995 1 . GLN 114 114 19995 1 . GLY 115 115 19995 1 . ASN 116 116 19995 1 . PRO 117 117 19995 1 . GLY 118 118 19995 1 . LYS 119 119 19995 1 . THR 120 120 19995 1 . LYS 121 121 19995 1 . LYS 122 122 19995 1 . GLY 123 123 19995 1 . GLU 124 124 19995 1 . LEU 125 125 19995 1 . SER 126 126 19995 1 . ILE 127 127 19995 1 . ILE 128 128 19995 1 . PRO 129 129 19995 1 . TYR 130 130 19995 1 . GLU 131 131 19995 1 . ILE 132 132 19995 1 . THR 133 133 19995 1 . LEU 134 134 19995 1 . LEU 135 135 19995 1 . SER 136 136 19995 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19995 _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 $LysRS_ABD_72-207 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19995 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19995 _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 $LysRS_ABD_72-207 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 19995 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19995 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'LysRS ABD 72-207' '[U-100% 13C; U-100% 15N]' . . 1 $LysRS_ABD_72-207 . . 0.2 . . mM . . . . 19995 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19995 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 19995 1 4 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 19995 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19995 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19995 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19995 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 19995 _Sample_condition_list.ID 1 _Sample_condition_list.Details '13C/15N LysRS72-207 in buffer containing 100mM NaCl, 20mM HEPES, 1mM PMSF and ImM DTT.' 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' 100 . mM 19995 1 pH 7.0 . pH 19995 1 pressure 1 . atm 19995 1 temperature 303 . K 19995 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 19995 _Software.ID 1 _Software.Name CCPN _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19995 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19995 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19995 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19995 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19995 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19995 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19995 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19995 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 external indirect 0.251449530 . . . . . 19995 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 19995 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 19995 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19995 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 19995 1 2 '3D CBCA(CO)NH' . . . 19995 1 3 '3D HNCACB' . . . 19995 1 4 '3D HNCO' . . . 19995 1 5 '3D HCACO' . . . 19995 1 6 '3D HNCA' . . . 19995 1 7 '3D HN(CO)CA' . . . 19995 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO C C 13 177.300 . . . . . . . 73 P C . 19995 1 2 . 1 1 2 2 PRO CA C 13 60.400 . . . . . . . 73 P CA . 19995 1 3 . 1 1 2 2 PRO CB C 13 32.100 . . . . . . . 73 P CB . 19995 1 4 . 1 1 3 3 ASN H H 1 8.411 . . . . . . . 74 N HN . 19995 1 5 . 1 1 3 3 ASN C C 13 173.530 . . . . . . . 74 N C . 19995 1 6 . 1 1 3 3 ASN CA C 13 53.910 . . . . . . . 74 N CA . 19995 1 7 . 1 1 3 3 ASN CB C 13 38.640 . . . . . . . 74 N CB . 19995 1 8 . 1 1 3 3 ASN N N 15 117.590 . . . . . . . 74 N N . 19995 1 9 . 1 1 4 4 GLN H H 1 7.825 . . . . . . . 75 Q HN . 19995 1 10 . 1 1 4 4 GLN C C 13 176.474 . . . . . . . 75 Q C . 19995 1 11 . 1 1 4 4 GLN CA C 13 56.150 . . . . . . . 75 Q CA . 19995 1 12 . 1 1 4 4 GLN N N 15 119.750 . . . . . . . 75 Q N . 19995 1 13 . 1 1 12 12 ALA H H 1 8.109 . . . . . . . 83 A HN . 19995 1 14 . 1 1 12 12 ALA C C 13 177.882 . . . . . . . 83 A C . 19995 1 15 . 1 1 12 12 ALA CA C 13 52.700 . . . . . . . 83 A CA . 19995 1 16 . 1 1 12 12 ALA CB C 13 19.058 . . . . . . . 83 A CB . 19995 1 17 . 1 1 12 12 ALA N N 15 125.250 . . . . . . . 83 A N . 19995 1 18 . 1 1 13 13 ILE H H 1 7.867 . . . . . . . 84 I HN . 19995 1 19 . 1 1 13 13 ILE C C 13 176.260 . . . . . . . 84 I C . 19995 1 20 . 1 1 13 13 ILE CA C 13 61.610 . . . . . . . 84 I CA . 19995 1 21 . 1 1 13 13 ILE CB C 13 38.560 . . . . . . . 84 I CB . 19995 1 22 . 1 1 13 13 ILE N N 15 119.476 . . . . . . . 84 I N . 19995 1 23 . 1 1 16 16 LEU C C 13 177.189 . . . . . . . 87 L C . 19995 1 24 . 1 1 16 16 LEU CA C 13 55.410 . . . . . . . 87 L CA . 19995 1 25 . 1 1 16 16 LEU CB C 13 42.404 . . . . . . . 87 L CB . 19995 1 26 . 1 1 17 17 LYS H H 1 8.167 . . . . . . . 88 K HN . 19995 1 27 . 1 1 17 17 LYS C C 13 176.642 . . . . . . . 88 K C . 19995 1 28 . 1 1 17 17 LYS CA C 13 56.200 . . . . . . . 88 K CA . 19995 1 29 . 1 1 17 17 LYS CB C 13 32.980 . . . . . . . 88 K CB . 19995 1 30 . 1 1 17 17 LYS N N 15 122.810 . . . . . . . 88 K N . 19995 1 31 . 1 1 18 18 VAL H H 1 8.106 . . . . . . . 89 V HN . 19995 1 32 . 1 1 18 18 VAL C C 13 176.050 . . . . . . . 89 V C . 19995 1 33 . 1 1 18 18 VAL CA C 13 62.410 . . . . . . . 89 V CA . 19995 1 34 . 1 1 18 18 VAL CB C 13 32.980 . . . . . . . 89 V CB . 19995 1 35 . 1 1 18 18 VAL N N 15 121.890 . . . . . . . 89 V N . 19995 1 36 . 1 1 19 19 ASN H H 1 8.459 . . . . . . . 90 N HN . 19995 1 37 . 1 1 19 19 ASN CA C 13 53.426 . . . . . . . 90 N CA . 19995 1 38 . 1 1 19 19 ASN CB C 13 38.869 . . . . . . . 90 N CB . 19995 1 39 . 1 1 19 19 ASN N N 15 122.850 . . . . . . . 90 N N . 19995 1 40 . 1 1 20 20 GLY H H 1 8.235 . . . . . . . 91 G HN . 19995 1 41 . 1 1 20 20 GLY C C 13 173.900 . . . . . . . 91 G C . 19995 1 42 . 1 1 20 20 GLY CA C 13 45.447 . . . . . . . 91 G CA . 19995 1 43 . 1 1 20 20 GLY N N 15 109.910 . . . . . . . 91 G N . 19995 1 44 . 1 1 21 21 GLU H H 1 8.077 . . . . . . . 92 E HN . 19995 1 45 . 1 1 21 21 GLU C C 13 175.970 . . . . . . . 92 E C . 19995 1 46 . 1 1 21 21 GLU CA C 13 56.086 . . . . . . . 92 E CA . 19995 1 47 . 1 1 21 21 GLU CB C 13 30.668 . . . . . . . 92 E CB . 19995 1 48 . 1 1 21 21 GLU N N 15 120.710 . . . . . . . 92 E N . 19995 1 49 . 1 1 22 22 ASP H H 1 8.229 . . . . . . . 93 D HN . 19995 1 50 . 1 1 22 22 ASP C C 13 174.658 . . . . . . . 93 D C . 19995 1 51 . 1 1 22 22 ASP CA C 13 52.320 . . . . . . . 93 D CA . 19995 1 52 . 1 1 22 22 ASP CB C 13 41.256 . . . . . . . 93 D CB . 19995 1 53 . 1 1 22 22 ASP N N 15 123.480 . . . . . . . 93 D N . 19995 1 54 . 1 1 25 25 PRO C C 13 176.360 . . . . . . . 96 P C . 19995 1 55 . 1 1 25 25 PRO CA C 13 63.320 . . . . . . . 96 P CA . 19995 1 56 . 1 1 25 25 PRO CB C 13 31.800 . . . . . . . 96 P CB . 19995 1 57 . 1 1 30 30 VAL H H 1 7.934 . . . . . . . 101 V HN . 19995 1 58 . 1 1 30 30 VAL C C 13 176.280 . . . . . . . 101 V C . 19995 1 59 . 1 1 30 30 VAL CA C 13 61.417 . . . . . . . 101 V CA . 19995 1 60 . 1 1 30 30 VAL CB C 13 32.670 . . . . . . . 101 V CB . 19995 1 61 . 1 1 30 30 VAL N N 15 119.054 . . . . . . . 101 V N . 19995 1 62 . 1 1 31 31 ASP H H 1 9.055 . . . . . . . 102 D HN . 19995 1 63 . 1 1 31 31 ASP C C 13 175.900 . . . . . . . 102 D C . 19995 1 64 . 1 1 31 31 ASP CA C 13 55.670 . . . . . . . 102 D CA . 19995 1 65 . 1 1 31 31 ASP CB C 13 44.140 . . . . . . . 102 D CB . 19995 1 66 . 1 1 31 31 ASP N N 15 121.460 . . . . . . . 102 D N . 19995 1 67 . 1 1 32 32 ILE H H 1 7.683 . . . . . . . 103 I HN . 19995 1 68 . 1 1 32 32 ILE C C 13 171.922 . . . . . . . 103 I C . 19995 1 69 . 1 1 32 32 ILE CA C 13 59.675 . . . . . . . 103 I CA . 19995 1 70 . 1 1 32 32 ILE CB C 13 41.380 . . . . . . . 103 I CB . 19995 1 71 . 1 1 32 32 ILE N N 15 118.360 . . . . . . . 103 I N . 19995 1 72 . 1 1 33 33 SER H H 1 8.736 . . . . . . . 104 S HN . 19995 1 73 . 1 1 33 33 SER C C 13 175.344 . . . . . . . 104 S C . 19995 1 74 . 1 1 33 33 SER CA C 13 57.280 . . . . . . . 104 S CA . 19995 1 75 . 1 1 33 33 SER CB C 13 64.451 . . . . . . . 104 S CB . 19995 1 76 . 1 1 33 33 SER N N 15 122.280 . . . . . . . 104 S N . 19995 1 77 . 1 1 34 34 LEU H H 1 9.887 . . . . . . . 105 L HN . 19995 1 78 . 1 1 34 34 LEU C C 13 179.604 . . . . . . . 105 L C . 19995 1 79 . 1 1 34 34 LEU CA C 13 58.686 . . . . . . . 105 L CA . 19995 1 80 . 1 1 34 34 LEU CB C 13 41.820 . . . . . . . 105 L CB . 19995 1 81 . 1 1 34 34 LEU N N 15 124.023 . . . . . . . 105 L N . 19995 1 82 . 1 1 35 35 THR H H 1 8.682 . . . . . . . 106 T HN . 19995 1 83 . 1 1 35 35 THR C C 13 177.207 . . . . . . . 106 T C . 19995 1 84 . 1 1 35 35 THR CA C 13 67.322 . . . . . . . 106 T CA . 19995 1 85 . 1 1 35 35 THR CB C 13 68.957 . . . . . . . 106 T CB . 19995 1 86 . 1 1 35 35 THR N N 15 113.760 . . . . . . . 106 T N . 19995 1 87 . 1 1 36 36 ASP H H 1 8.098 . . . . . . . 107 D HN . 19995 1 88 . 1 1 36 36 ASP C C 13 178.261 . . . . . . . 107 D C . 19995 1 89 . 1 1 36 36 ASP CA C 13 57.123 . . . . . . . 107 D CA . 19995 1 90 . 1 1 36 36 ASP CB C 13 39.510 . . . . . . . 107 D CB . 19995 1 91 . 1 1 36 36 ASP N N 15 122.576 . . . . . . . 107 D N . 19995 1 92 . 1 1 37 37 PHE H H 1 8.713 . . . . . . . 108 F HN . 19995 1 93 . 1 1 37 37 PHE C C 13 177.188 . . . . . . . 108 F C . 19995 1 94 . 1 1 37 37 PHE CA C 13 62.249 . . . . . . . 108 F CA . 19995 1 95 . 1 1 37 37 PHE CB C 13 39.238 . . . . . . . 108 F CB . 19995 1 96 . 1 1 37 37 PHE N N 15 125.052 . . . . . . . 108 F N . 19995 1 97 . 1 1 38 38 ILE H H 1 8.254 . . . . . . . 109 I HN . 19995 1 98 . 1 1 38 38 ILE C C 13 178.970 . . . . . . . 109 I C . 19995 1 99 . 1 1 38 38 ILE CA C 13 64.880 . . . . . . . 109 I CA . 19995 1 100 . 1 1 38 38 ILE CB C 13 38.494 . . . . . . . 109 I CB . 19995 1 101 . 1 1 38 38 ILE N N 15 118.702 . . . . . . . 109 I N . 19995 1 102 . 1 1 39 39 GLN H H 1 7.619 . . . . . . . 110 Q HN . 19995 1 103 . 1 1 39 39 GLN C C 13 178.723 . . . . . . . 110 Q C . 19995 1 104 . 1 1 39 39 GLN CA C 13 58.892 . . . . . . . 110 Q CA . 19995 1 105 . 1 1 39 39 GLN CB C 13 28.712 . . . . . . . 110 Q CB . 19995 1 106 . 1 1 39 39 GLN N N 15 119.417 . . . . . . . 110 Q N . 19995 1 107 . 1 1 40 40 LYS H H 1 8.362 . . . . . . . 111 K HN . 19995 1 108 . 1 1 40 40 LYS C C 13 178.220 . . . . . . . 111 K C . 19995 1 109 . 1 1 40 40 LYS CA C 13 58.946 . . . . . . . 111 K CA . 19995 1 110 . 1 1 40 40 LYS CB C 13 33.145 . . . . . . . 111 K CB . 19995 1 111 . 1 1 40 40 LYS N N 15 119.470 . . . . . . . 111 K N . 19995 1 112 . 1 1 41 41 TYR H H 1 7.583 . . . . . . . 112 Y HN . 19995 1 113 . 1 1 41 41 TYR C C 13 175.551 . . . . . . . 112 Y C . 19995 1 114 . 1 1 41 41 TYR CA C 13 59.069 . . . . . . . 112 Y CA . 19995 1 115 . 1 1 41 41 TYR CB C 13 37.942 . . . . . . . 112 Y CB . 19995 1 116 . 1 1 41 41 TYR N N 15 112.148 . . . . . . . 112 Y N . 19995 1 117 . 1 1 42 42 SER H H 1 7.565 . . . . . . . 113 S HN . 19995 1 118 . 1 1 42 42 SER CA C 13 62.727 . . . . . . . 113 S CA . 19995 1 119 . 1 1 42 42 SER CB C 13 63.380 . . . . . . . 113 S CB . 19995 1 120 . 1 1 42 42 SER N N 15 116.320 . . . . . . . 113 S N . 19995 1 121 . 1 1 43 43 HIS C C 13 175.705 . . . . . . . 114 H C . 19995 1 122 . 1 1 43 43 HIS CA C 13 57.115 . . . . . . . 114 H CA . 19995 1 123 . 1 1 43 43 HIS CB C 13 29.558 . . . . . . . 114 H CB . 19995 1 124 . 1 1 44 44 LEU H H 1 6.875 . . . . . . . 115 L HN . 19995 1 125 . 1 1 44 44 LEU C C 13 176.390 . . . . . . . 115 L C . 19995 1 126 . 1 1 44 44 LEU CA C 13 55.562 . . . . . . . 115 L CA . 19995 1 127 . 1 1 44 44 LEU CB C 13 42.111 . . . . . . . 115 L CB . 19995 1 128 . 1 1 44 44 LEU N N 15 121.309 . . . . . . . 115 L N . 19995 1 129 . 1 1 45 45 GLN H H 1 9.086 . . . . . . . 116 Q HN . 19995 1 130 . 1 1 45 45 GLN CA C 13 53.332 . . . . . . . 116 Q CA . 19995 1 131 . 1 1 45 45 GLN N N 15 122.410 . . . . . . . 116 Q N . 19995 1 132 . 1 1 46 46 PRO C C 13 177.210 . . . . . . . 117 P C . 19995 1 133 . 1 1 46 46 PRO CA C 13 64.830 . . . . . . . 117 P CA . 19995 1 134 . 1 1 46 46 PRO CB C 13 31.656 . . . . . . . 117 P CB . 19995 1 135 . 1 1 47 47 GLY H H 1 7.306 . . . . . . . 118 G HN . 19995 1 136 . 1 1 47 47 GLY C C 13 174.194 . . . . . . . 118 G C . 19995 1 137 . 1 1 47 47 GLY CA C 13 45.120 . . . . . . . 118 G CA . 19995 1 138 . 1 1 47 47 GLY N N 15 115.100 . . . . . . . 118 G N . 19995 1 139 . 1 1 48 48 ASP H H 1 8.042 . . . . . . . 119 D HN . 19995 1 140 . 1 1 48 48 ASP C C 13 176.344 . . . . . . . 119 D C . 19995 1 141 . 1 1 48 48 ASP CA C 13 55.455 . . . . . . . 119 D CA . 19995 1 142 . 1 1 48 48 ASP CB C 13 42.359 . . . . . . . 119 D CB . 19995 1 143 . 1 1 48 48 ASP N N 15 122.574 . . . . . . . 119 D N . 19995 1 144 . 1 1 49 49 HIS H H 1 8.620 . . . . . . . 120 H HN . 19995 1 145 . 1 1 49 49 HIS C C 13 174.399 . . . . . . . 120 H C . 19995 1 146 . 1 1 49 49 HIS CA C 13 54.524 . . . . . . . 120 H CA . 19995 1 147 . 1 1 49 49 HIS CB C 13 33.229 . . . . . . . 120 H CB . 19995 1 148 . 1 1 49 49 HIS N N 15 120.686 . . . . . . . 120 H N . 19995 1 149 . 1 1 50 50 LEU H H 1 8.633 . . . . . . . 121 L HN . 19995 1 150 . 1 1 50 50 LEU C C 13 176.131 . . . . . . . 121 L C . 19995 1 151 . 1 1 50 50 LEU CA C 13 53.654 . . . . . . . 121 L CA . 19995 1 152 . 1 1 50 50 LEU CB C 13 39.237 . . . . . . . 121 L CB . 19995 1 153 . 1 1 50 50 LEU N N 15 128.389 . . . . . . . 121 L N . 19995 1 154 . 1 1 51 51 THR H H 1 7.417 . . . . . . . 122 T HN . 19995 1 155 . 1 1 51 51 THR C C 13 174.917 . . . . . . . 122 T C . 19995 1 156 . 1 1 51 51 THR CA C 13 63.669 . . . . . . . 122 T CA . 19995 1 157 . 1 1 51 51 THR CB C 13 68.409 . . . . . . . 122 T CB . 19995 1 158 . 1 1 51 51 THR N N 15 114.422 . . . . . . . 122 T N . 19995 1 159 . 1 1 52 52 ASP H H 1 8.716 . . . . . . . 123 D HN . 19995 1 160 . 1 1 52 52 ASP C C 13 175.162 . . . . . . . 123 D C . 19995 1 161 . 1 1 52 52 ASP CA C 13 53.910 . . . . . . . 123 D CA . 19995 1 162 . 1 1 52 52 ASP CB C 13 40.264 . . . . . . . 123 D CB . 19995 1 163 . 1 1 52 52 ASP N N 15 118.370 . . . . . . . 123 D N . 19995 1 164 . 1 1 53 53 ILE H H 1 7.227 . . . . . . . 124 I HN . 19995 1 165 . 1 1 53 53 ILE C C 13 174.590 . . . . . . . 124 I C . 19995 1 166 . 1 1 53 53 ILE CA C 13 59.240 . . . . . . . 124 I CA . 19995 1 167 . 1 1 53 53 ILE CB C 13 38.961 . . . . . . . 124 I CB . 19995 1 168 . 1 1 53 53 ILE N N 15 121.866 . . . . . . . 124 I N . 19995 1 169 . 1 1 54 54 THR H H 1 8.412 . . . . . . . 125 T HN . 19995 1 170 . 1 1 54 54 THR C C 13 173.435 . . . . . . . 125 T C . 19995 1 171 . 1 1 54 54 THR CA C 13 61.464 . . . . . . . 125 T CA . 19995 1 172 . 1 1 54 54 THR CB C 13 69.898 . . . . . . . 125 T CB . 19995 1 173 . 1 1 54 54 THR N N 15 124.913 . . . . . . . 125 T N . 19995 1 174 . 1 1 55 55 LEU H H 1 9.218 . . . . . . . 126 L HN . 19995 1 175 . 1 1 55 55 LEU C C 13 175.549 . . . . . . . 126 L C . 19995 1 176 . 1 1 55 55 LEU CA C 13 53.461 . . . . . . . 126 L CA . 19995 1 177 . 1 1 55 55 LEU CB C 13 47.552 . . . . . . . 126 L CB . 19995 1 178 . 1 1 55 55 LEU N N 15 128.690 . . . . . . . 126 L N . 19995 1 179 . 1 1 56 56 LYS H H 1 9.426 . . . . . . . 127 K HN . 19995 1 180 . 1 1 56 56 LYS C C 13 176.902 . . . . . . . 127 K C . 19995 1 181 . 1 1 56 56 LYS CA C 13 55.399 . . . . . . . 127 K CA . 19995 1 182 . 1 1 56 56 LYS CB C 13 34.387 . . . . . . . 127 K CB . 19995 1 183 . 1 1 56 56 LYS N N 15 121.036 . . . . . . . 127 K N . 19995 1 184 . 1 1 57 57 VAL H H 1 8.637 . . . . . . . 128 V HN . 19995 1 185 . 1 1 57 57 VAL C C 13 174.057 . . . . . . . 128 V C . 19995 1 186 . 1 1 57 57 VAL CA C 13 58.707 . . . . . . . 128 V CA . 19995 1 187 . 1 1 57 57 VAL CB C 13 35.290 . . . . . . . 128 V CB . 19995 1 188 . 1 1 57 57 VAL N N 15 114.668 . . . . . . . 128 V N . 19995 1 189 . 1 1 58 58 ALA H H 1 8.565 . . . . . . . 129 A HN . 19995 1 190 . 1 1 58 58 ALA C C 13 175.861 . . . . . . . 129 A C . 19995 1 191 . 1 1 58 58 ALA CA C 13 51.302 . . . . . . . 129 A CA . 19995 1 192 . 1 1 58 58 ALA CB C 13 23.059 . . . . . . . 129 A CB . 19995 1 193 . 1 1 58 58 ALA N N 15 121.500 . . . . . . . 129 A N . 19995 1 194 . 1 1 59 59 GLY H H 1 8.111 . . . . . . . 130 G HN . 19995 1 195 . 1 1 59 59 GLY C C 13 182.662 . . . . . . . 130 G C . 19995 1 196 . 1 1 59 59 GLY CA C 13 45.427 . . . . . . . 130 G CA . 19995 1 197 . 1 1 59 59 GLY N N 15 103.129 . . . . . . . 130 G N . 19995 1 198 . 1 1 60 60 ARG H H 1 8.702 . . . . . . . 131 R HN . 19995 1 199 . 1 1 60 60 ARG C C 13 177.035 . . . . . . . 131 R C . 19995 1 200 . 1 1 60 60 ARG CA C 13 54.224 . . . . . . . 131 R CA . 19995 1 201 . 1 1 60 60 ARG CB C 13 33.346 . . . . . . . 131 R CB . 19995 1 202 . 1 1 60 60 ARG N N 15 120.439 . . . . . . . 131 R N . 19995 1 203 . 1 1 63 63 ALA H H 1 7.553 . . . . . . . 134 A HN . 19995 1 204 . 1 1 63 63 ALA C C 13 174.146 . . . . . . . 134 A C . 19995 1 205 . 1 1 63 63 ALA CA C 13 51.804 . . . . . . . 134 A CA . 19995 1 206 . 1 1 63 63 ALA CB C 13 22.908 . . . . . . . 134 A CB . 19995 1 207 . 1 1 63 63 ALA N N 15 117.899 . . . . . . . 134 A N . 19995 1 208 . 1 1 64 64 LYS H H 1 8.594 . . . . . . . 135 K HN . 19995 1 209 . 1 1 64 64 LYS C C 13 174.401 . . . . . . . 135 K C . 19995 1 210 . 1 1 64 64 LYS CA C 13 54.993 . . . . . . . 135 K CA . 19995 1 211 . 1 1 64 64 LYS CB C 13 36.931 . . . . . . . 135 K CB . 19995 1 212 . 1 1 64 64 LYS N N 15 123.982 . . . . . . . 135 K N . 19995 1 213 . 1 1 65 65 ARG H H 1 8.912 . . . . . . . 136 R HN . 19995 1 214 . 1 1 65 65 ARG C C 13 173.980 . . . . . . . 136 R C . 19995 1 215 . 1 1 65 65 ARG CA C 13 55.120 . . . . . . . 136 R CA . 19995 1 216 . 1 1 65 65 ARG CB C 13 33.190 . . . . . . . 136 R CB . 19995 1 217 . 1 1 65 65 ARG N N 15 127.408 . . . . . . . 136 R N . 19995 1 218 . 1 1 66 66 ALA CA C 13 52.120 . . . . . . . 137 A CA . 19995 1 219 . 1 1 66 66 ALA CB C 13 20.263 . . . . . . . 137 A CB . 19995 1 220 . 1 1 67 67 SER H H 1 8.605 . . . . . . . 138 S HN . 19995 1 221 . 1 1 67 67 SER CA C 13 57.182 . . . . . . . 138 S CA . 19995 1 222 . 1 1 67 67 SER CB C 13 63.829 . . . . . . . 138 S CB . 19995 1 223 . 1 1 67 67 SER N N 15 119.682 . . . . . . . 138 S N . 19995 1 224 . 1 1 70 70 LYS H H 1 8.316 . . . . . . . 141 K HN . 19995 1 225 . 1 1 70 70 LYS C C 13 174.311 . . . . . . . 141 K C . 19995 1 226 . 1 1 70 70 LYS CA C 13 56.139 . . . . . . . 141 K CA . 19995 1 227 . 1 1 70 70 LYS CB C 13 33.030 . . . . . . . 141 K CB . 19995 1 228 . 1 1 70 70 LYS N N 15 120.975 . . . . . . . 141 K N . 19995 1 229 . 1 1 71 71 LEU H H 1 6.902 . . . . . . . 142 L HN . 19995 1 230 . 1 1 71 71 LEU C C 13 174.027 . . . . . . . 142 L C . 19995 1 231 . 1 1 71 71 LEU CA C 13 54.452 . . . . . . . 142 L CA . 19995 1 232 . 1 1 71 71 LEU CB C 13 44.144 . . . . . . . 142 L CB . 19995 1 233 . 1 1 71 71 LEU N N 15 121.400 . . . . . . . 142 L N . 19995 1 234 . 1 1 72 72 ILE H H 1 8.798 . . . . . . . 143 I HN . 19995 1 235 . 1 1 72 72 ILE C C 13 172.818 . . . . . . . 143 I C . 19995 1 236 . 1 1 72 72 ILE CA C 13 60.297 . . . . . . . 143 I CA . 19995 1 237 . 1 1 72 72 ILE CB C 13 41.780 . . . . . . . 143 I CB . 19995 1 238 . 1 1 72 72 ILE N N 15 127.508 . . . . . . . 143 I N . 19995 1 239 . 1 1 73 73 PHE H H 1 8.522 . . . . . . . 144 F HN . 19995 1 240 . 1 1 73 73 PHE C C 13 176.077 . . . . . . . 144 F C . 19995 1 241 . 1 1 73 73 PHE CA C 13 55.790 . . . . . . . 144 F CA . 19995 1 242 . 1 1 73 73 PHE CB C 13 41.486 . . . . . . . 144 F CB . 19995 1 243 . 1 1 73 73 PHE N N 15 123.226 . . . . . . . 144 F N . 19995 1 244 . 1 1 74 74 TYR H H 1 9.014 . . . . . . . 145 Y HN . 19995 1 245 . 1 1 74 74 TYR C C 13 174.538 . . . . . . . 145 Y C . 19995 1 246 . 1 1 74 74 TYR CA C 13 56.450 . . . . . . . 145 Y CA . 19995 1 247 . 1 1 74 74 TYR CB C 13 40.595 . . . . . . . 145 Y CB . 19995 1 248 . 1 1 74 74 TYR N N 15 119.366 . . . . . . . 145 Y N . 19995 1 249 . 1 1 75 75 ASP H H 1 8.330 . . . . . . . 146 D HN . 19995 1 250 . 1 1 75 75 ASP C C 13 173.928 . . . . . . . 146 D C . 19995 1 251 . 1 1 75 75 ASP CA C 13 53.473 . . . . . . . 146 D CA . 19995 1 252 . 1 1 75 75 ASP CB C 13 42.063 . . . . . . . 146 D CB . 19995 1 253 . 1 1 75 75 ASP N N 15 125.126 . . . . . . . 146 D N . 19995 1 254 . 1 1 76 76 LEU H H 1 8.637 . . . . . . . 147 L HN . 19995 1 255 . 1 1 76 76 LEU C C 13 175.708 . . . . . . . 147 L C . 19995 1 256 . 1 1 76 76 LEU CA C 13 53.846 . . . . . . . 147 L CA . 19995 1 257 . 1 1 76 76 LEU CB C 13 45.661 . . . . . . . 147 L CB . 19995 1 258 . 1 1 76 76 LEU N N 15 130.535 . . . . . . . 147 L N . 19995 1 259 . 1 1 77 77 ARG H H 1 9.100 . . . . . . . 148 R HN . 19995 1 260 . 1 1 77 77 ARG C C 13 176.350 . . . . . . . 148 R C . 19995 1 261 . 1 1 77 77 ARG CA C 13 54.361 . . . . . . . 148 R CA . 19995 1 262 . 1 1 77 77 ARG CB C 13 34.165 . . . . . . . 148 R CB . 19995 1 263 . 1 1 77 77 ARG N N 15 121.972 . . . . . . . 148 R N . 19995 1 264 . 1 1 78 78 GLY H H 1 7.688 . . . . . . . 149 G HN . 19995 1 265 . 1 1 78 78 GLY C C 13 172.481 . . . . . . . 149 G C . 19995 1 266 . 1 1 78 78 GLY CA C 13 45.744 . . . . . . . 149 G CA . 19995 1 267 . 1 1 78 78 GLY N N 15 111.431 . . . . . . . 149 G N . 19995 1 268 . 1 1 79 79 GLU H H 1 8.897 . . . . . . . 150 E HN . 19995 1 269 . 1 1 79 79 GLU C C 13 175.816 . . . . . . . 150 E C . 19995 1 270 . 1 1 79 79 GLU CA C 13 57.056 . . . . . . . 150 E CA . 19995 1 271 . 1 1 79 79 GLU CB C 13 27.607 . . . . . . . 150 E CB . 19995 1 272 . 1 1 79 79 GLU N N 15 116.416 . . . . . . . 150 E N . 19995 1 273 . 1 1 80 80 GLY H H 1 8.463 . . . . . . . 151 G HN . 19995 1 274 . 1 1 80 80 GLY C C 13 174.858 . . . . . . . 151 G C . 19995 1 275 . 1 1 80 80 GLY CA C 13 45.616 . . . . . . . 151 G CA . 19995 1 276 . 1 1 80 80 GLY N N 15 107.267 . . . . . . . 151 G N . 19995 1 277 . 1 1 81 81 VAL H H 1 8.219 . . . . . . . 152 V HN . 19995 1 278 . 1 1 81 81 VAL C C 13 174.044 . . . . . . . 152 V C . 19995 1 279 . 1 1 81 81 VAL CA C 13 59.695 . . . . . . . 152 V CA . 19995 1 280 . 1 1 81 81 VAL CB C 13 34.865 . . . . . . . 152 V CB . 19995 1 281 . 1 1 81 81 VAL N N 15 116.534 . . . . . . . 152 V N . 19995 1 282 . 1 1 82 82 LYS H H 1 7.705 . . . . . . . 153 K HN . 19995 1 283 . 1 1 82 82 LYS C C 13 173.433 . . . . . . . 153 K C . 19995 1 284 . 1 1 82 82 LYS CA C 13 54.293 . . . . . . . 153 K CA . 19995 1 285 . 1 1 82 82 LYS CB C 13 36.369 . . . . . . . 153 K CB . 19995 1 286 . 1 1 82 82 LYS N N 15 118.430 . . . . . . . 153 K N . 19995 1 287 . 1 1 83 83 LEU H H 1 9.047 . . . . . . . 154 L HN . 19995 1 288 . 1 1 83 83 LEU C C 13 174.244 . . . . . . . 154 L C . 19995 1 289 . 1 1 83 83 LEU CA C 13 53.928 . . . . . . . 154 L CA . 19995 1 290 . 1 1 83 83 LEU CB C 13 47.183 . . . . . . . 154 L CB . 19995 1 291 . 1 1 83 83 LEU N N 15 122.768 . . . . . . . 154 L N . 19995 1 292 . 1 1 84 84 GLN H H 1 7.510 . . . . . . . 155 Q HN . 19995 1 293 . 1 1 84 84 GLN C C 13 175.209 . . . . . . . 155 Q C . 19995 1 294 . 1 1 84 84 GLN CA C 13 55.864 . . . . . . . 155 Q CA . 19995 1 295 . 1 1 84 84 GLN CB C 13 30.879 . . . . . . . 155 Q CB . 19995 1 296 . 1 1 84 84 GLN N N 15 124.785 . . . . . . . 155 Q N . 19995 1 297 . 1 1 85 85 VAL H H 1 9.604 . . . . . . . 156 V HN . 19995 1 298 . 1 1 85 85 VAL C C 13 175.282 . . . . . . . 156 V C . 19995 1 299 . 1 1 85 85 VAL CA C 13 60.447 . . . . . . . 156 V CA . 19995 1 300 . 1 1 85 85 VAL CB C 13 32.853 . . . . . . . 156 V CB . 19995 1 301 . 1 1 85 85 VAL N N 15 127.225 . . . . . . . 156 V N . 19995 1 302 . 1 1 86 86 MET H H 1 8.388 . . . . . . . 157 M HN . 19995 1 303 . 1 1 86 86 MET CA C 13 54.060 . . . . . . . 157 M CA . 19995 1 304 . 1 1 86 86 MET CB C 13 34.297 . . . . . . . 157 M CB . 19995 1 305 . 1 1 86 86 MET N N 15 130.684 . . . . . . . 157 M N . 19995 1 306 . 1 1 87 87 ALA C C 13 173.562 . . . . . . . 158 A C . 19995 1 307 . 1 1 87 87 ALA CA C 13 51.237 . . . . . . . 158 A CA . 19995 1 308 . 1 1 87 87 ALA CB C 13 18.339 . . . . . . . 158 A CB . 19995 1 309 . 1 1 88 88 ASN H H 1 8.081 . . . . . . . 159 N HN . 19995 1 310 . 1 1 88 88 ASN C C 13 177.210 . . . . . . . 159 N C . 19995 1 311 . 1 1 88 88 ASN CA C 13 51.204 . . . . . . . 159 N CA . 19995 1 312 . 1 1 88 88 ASN CB C 13 41.327 . . . . . . . 159 N CB . 19995 1 313 . 1 1 88 88 ASN N N 15 124.050 . . . . . . . 159 N N . 19995 1 314 . 1 1 89 89 SER H H 1 8.303 . . . . . . . 160 S HN . 19995 1 315 . 1 1 89 89 SER C C 13 175.520 . . . . . . . 160 S C . 19995 1 316 . 1 1 89 89 SER CA C 13 62.183 . . . . . . . 160 S CA . 19995 1 317 . 1 1 89 89 SER N N 15 125.835 . . . . . . . 160 S N . 19995 1 318 . 1 1 90 90 ARG H H 1 7.800 . . . . . . . 161 R HN . 19995 1 319 . 1 1 90 90 ARG C C 13 176.850 . . . . . . . 161 R C . 19995 1 320 . 1 1 90 90 ARG CA C 13 58.020 . . . . . . . 161 R CA . 19995 1 321 . 1 1 90 90 ARG CB C 13 29.870 . . . . . . . 161 R CB . 19995 1 322 . 1 1 90 90 ARG N N 15 119.080 . . . . . . . 161 R N . 19995 1 323 . 1 1 91 91 ASN H H 1 7.424 . . . . . . . 162 N HN . 19995 1 324 . 1 1 91 91 ASN C C 13 173.746 . . . . . . . 162 N C . 19995 1 325 . 1 1 91 91 ASN CA C 13 53.870 . . . . . . . 162 N CA . 19995 1 326 . 1 1 91 91 ASN CB C 13 41.570 . . . . . . . 162 N CB . 19995 1 327 . 1 1 91 91 ASN N N 15 114.554 . . . . . . . 162 N N . 19995 1 328 . 1 1 92 92 TYR H H 1 7.131 . . . . . . . 163 Y HN . 19995 1 329 . 1 1 92 92 TYR C C 13 175.420 . . . . . . . 163 Y C . 19995 1 330 . 1 1 92 92 TYR CA C 13 58.900 . . . . . . . 163 Y CA . 19995 1 331 . 1 1 92 92 TYR CB C 13 40.509 . . . . . . . 163 Y CB . 19995 1 332 . 1 1 92 92 TYR N N 15 120.758 . . . . . . . 163 Y N . 19995 1 333 . 1 1 93 93 LYS H H 1 7.346 . . . . . . . 164 K HN . 19995 1 334 . 1 1 93 93 LYS C C 13 176.479 . . . . . . . 164 K C . 19995 1 335 . 1 1 93 93 LYS CA C 13 60.394 . . . . . . . 164 K CA . 19995 1 336 . 1 1 93 93 LYS CB C 13 31.691 . . . . . . . 164 K CB . 19995 1 337 . 1 1 93 93 LYS N N 15 124.979 . . . . . . . 164 K N . 19995 1 338 . 1 1 94 94 SER H H 1 6.864 . . . . . . . 165 S HN . 19995 1 339 . 1 1 94 94 SER C C 13 174.950 . . . . . . . 165 S C . 19995 1 340 . 1 1 94 94 SER CA C 13 58.214 . . . . . . . 165 S CA . 19995 1 341 . 1 1 94 94 SER CB C 13 65.804 . . . . . . . 165 S CB . 19995 1 342 . 1 1 94 94 SER N N 15 108.770 . . . . . . . 165 S N . 19995 1 343 . 1 1 95 95 GLU H H 1 9.111 . . . . . . . 166 E HN . 19995 1 344 . 1 1 95 95 GLU C C 13 178.636 . . . . . . . 166 E C . 19995 1 345 . 1 1 95 95 GLU CA C 13 60.372 . . . . . . . 166 E CA . 19995 1 346 . 1 1 95 95 GLU CB C 13 29.618 . . . . . . . 166 E CB . 19995 1 347 . 1 1 95 95 GLU N N 15 125.750 . . . . . . . 166 E N . 19995 1 348 . 1 1 96 96 GLU H H 1 8.958 . . . . . . . 167 E HN . 19995 1 349 . 1 1 96 96 GLU C C 13 179.721 . . . . . . . 167 E C . 19995 1 350 . 1 1 96 96 GLU CA C 13 60.144 . . . . . . . 167 E CA . 19995 1 351 . 1 1 96 96 GLU CB C 13 29.216 . . . . . . . 167 E CB . 19995 1 352 . 1 1 96 96 GLU N N 15 120.013 . . . . . . . 167 E N . 19995 1 353 . 1 1 97 97 GLU H H 1 7.856 . . . . . . . 168 E HN . 19995 1 354 . 1 1 97 97 GLU C C 13 178.013 . . . . . . . 168 E C . 19995 1 355 . 1 1 97 97 GLU CA C 13 59.274 . . . . . . . 168 E CA . 19995 1 356 . 1 1 97 97 GLU CB C 13 29.552 . . . . . . . 168 E CB . 19995 1 357 . 1 1 97 97 GLU N N 15 118.161 . . . . . . . 168 E N . 19995 1 358 . 1 1 98 98 PHE H H 1 7.919 . . . . . . . 169 F HN . 19995 1 359 . 1 1 98 98 PHE C C 13 177.455 . . . . . . . 169 F C . 19995 1 360 . 1 1 98 98 PHE CA C 13 61.477 . . . . . . . 169 F CA . 19995 1 361 . 1 1 98 98 PHE CB C 13 38.158 . . . . . . . 169 F CB . 19995 1 362 . 1 1 98 98 PHE N N 15 122.124 . . . . . . . 169 F N . 19995 1 363 . 1 1 99 99 ILE H H 1 7.907 . . . . . . . 170 I HN . 19995 1 364 . 1 1 99 99 ILE C C 13 178.049 . . . . . . . 170 I C . 19995 1 365 . 1 1 99 99 ILE CA C 13 64.361 . . . . . . . 170 I CA . 19995 1 366 . 1 1 99 99 ILE CB C 13 38.273 . . . . . . . 170 I CB . 19995 1 367 . 1 1 99 99 ILE N N 15 121.769 . . . . . . . 170 I N . 19995 1 368 . 1 1 100 100 HIS H H 1 7.364 . . . . . . . 171 H HN . 19995 1 369 . 1 1 100 100 HIS C C 13 178.714 . . . . . . . 171 H C . 19995 1 370 . 1 1 100 100 HIS CA C 13 59.451 . . . . . . . 171 H CA . 19995 1 371 . 1 1 100 100 HIS CB C 13 30.650 . . . . . . . 171 H CB . 19995 1 372 . 1 1 100 100 HIS N N 15 117.512 . . . . . . . 171 H N . 19995 1 373 . 1 1 101 101 ILE H H 1 8.211 . . . . . . . 172 I HN . 19995 1 374 . 1 1 101 101 ILE C C 13 177.160 . . . . . . . 172 I C . 19995 1 375 . 1 1 101 101 ILE CA C 13 60.993 . . . . . . . 172 I CA . 19995 1 376 . 1 1 101 101 ILE CB C 13 37.361 . . . . . . . 172 I CB . 19995 1 377 . 1 1 101 101 ILE N N 15 118.242 . . . . . . . 172 I N . 19995 1 378 . 1 1 102 102 ASN H H 1 7.147 . . . . . . . 173 N HN . 19995 1 379 . 1 1 102 102 ASN C C 13 176.483 . . . . . . . 173 N C . 19995 1 380 . 1 1 102 102 ASN CA C 13 56.833 . . . . . . . 173 N CA . 19995 1 381 . 1 1 102 102 ASN CB C 13 37.854 . . . . . . . 173 N CB . 19995 1 382 . 1 1 102 102 ASN N N 15 119.760 . . . . . . . 173 N N . 19995 1 383 . 1 1 103 103 ASN H H 1 7.463 . . . . . . . 174 N HN . 19995 1 384 . 1 1 103 103 ASN C C 13 176.401 . . . . . . . 174 N C . 19995 1 385 . 1 1 103 103 ASN CA C 13 54.749 . . . . . . . 174 N CA . 19995 1 386 . 1 1 103 103 ASN CB C 13 38.438 . . . . . . . 174 N CB . 19995 1 387 . 1 1 103 103 ASN N N 15 116.784 . . . . . . . 174 N N . 19995 1 388 . 1 1 104 104 LYS H H 1 7.207 . . . . . . . 175 K HN . 19995 1 389 . 1 1 104 104 LYS C C 13 177.032 . . . . . . . 175 K C . 19995 1 390 . 1 1 104 104 LYS CA C 13 57.138 . . . . . . . 175 K CA . 19995 1 391 . 1 1 104 104 LYS CB C 13 34.064 . . . . . . . 175 K CB . 19995 1 392 . 1 1 104 104 LYS N N 15 118.630 . . . . . . . 175 K N . 19995 1 393 . 1 1 105 105 LEU H H 1 6.942 . . . . . . . 176 L HN . 19995 1 394 . 1 1 105 105 LEU C C 13 177.219 . . . . . . . 176 L C . 19995 1 395 . 1 1 105 105 LEU CA C 13 55.600 . . . . . . . 176 L CA . 19995 1 396 . 1 1 105 105 LEU CB C 13 42.122 . . . . . . . 176 L CB . 19995 1 397 . 1 1 105 105 LEU N N 15 118.630 . . . . . . . 176 L N . 19995 1 398 . 1 1 106 106 ARG H H 1 9.099 . . . . . . . 177 R HN . 19995 1 399 . 1 1 106 106 ARG C C 13 175.148 . . . . . . . 177 R C . 19995 1 400 . 1 1 106 106 ARG CA C 13 53.528 . . . . . . . 177 R CA . 19995 1 401 . 1 1 106 106 ARG CB C 13 34.281 . . . . . . . 177 R CB . 19995 1 402 . 1 1 106 106 ARG N N 15 122.516 . . . . . . . 177 R N . 19995 1 403 . 1 1 107 107 ARG H H 1 8.393 . . . . . . . 178 R HN . 19995 1 404 . 1 1 107 107 ARG C C 13 176.606 . . . . . . . 178 R C . 19995 1 405 . 1 1 107 107 ARG CA C 13 58.527 . . . . . . . 178 R CA . 19995 1 406 . 1 1 107 107 ARG CB C 13 29.773 . . . . . . . 178 R CB . 19995 1 407 . 1 1 107 107 ARG N N 15 120.146 . . . . . . . 178 R N . 19995 1 408 . 1 1 108 108 GLY H H 1 9.178 . . . . . . . 179 G HN . 19995 1 409 . 1 1 108 108 GLY C C 13 174.239 . . . . . . . 179 G C . 19995 1 410 . 1 1 108 108 GLY CA C 13 44.680 . . . . . . . 179 G CA . 19995 1 411 . 1 1 108 108 GLY N N 15 115.910 . . . . . . . 179 G N . 19995 1 412 . 1 1 109 109 ASP H H 1 7.827 . . . . . . . 180 D HN . 19995 1 413 . 1 1 109 109 ASP C C 13 174.948 . . . . . . . 180 D C . 19995 1 414 . 1 1 109 109 ASP CA C 13 55.716 . . . . . . . 180 D CA . 19995 1 415 . 1 1 109 109 ASP CB C 13 41.549 . . . . . . . 180 D CB . 19995 1 416 . 1 1 109 109 ASP N N 15 122.210 . . . . . . . 180 D N . 19995 1 417 . 1 1 110 110 ILE H H 1 8.421 . . . . . . . 181 I HN . 19995 1 418 . 1 1 110 110 ILE CA C 13 55.750 . . . . . . . 181 I CA . 19995 1 419 . 1 1 110 110 ILE N N 15 122.580 . . . . . . . 181 I N . 19995 1 420 . 1 1 111 111 ILE C C 13 173.400 . . . . . . . 182 I C . 19995 1 421 . 1 1 111 111 ILE CA C 13 58.240 . . . . . . . 182 I CA . 19995 1 422 . 1 1 111 111 ILE CB C 13 41.800 . . . . . . . 182 I CB . 19995 1 423 . 1 1 112 112 GLY H H 1 8.816 . . . . . . . 183 G HN . 19995 1 424 . 1 1 112 112 GLY C C 13 172.933 . . . . . . . 183 G C . 19995 1 425 . 1 1 112 112 GLY CA C 13 43.625 . . . . . . . 183 G CA . 19995 1 426 . 1 1 112 112 GLY N N 15 108.060 . . . . . . . 183 G N . 19995 1 427 . 1 1 113 113 VAL H H 1 9.353 . . . . . . . 184 V HN . 19995 1 428 . 1 1 113 113 VAL C C 13 173.341 . . . . . . . 184 V C . 19995 1 429 . 1 1 113 113 VAL CA C 13 61.240 . . . . . . . 184 V CA . 19995 1 430 . 1 1 113 113 VAL CB C 13 34.430 . . . . . . . 184 V CB . 19995 1 431 . 1 1 113 113 VAL N N 15 124.752 . . . . . . . 184 V N . 19995 1 432 . 1 1 114 114 GLN H H 1 8.633 . . . . . . . 185 Q HN . 19995 1 433 . 1 1 114 114 GLN C C 13 176.862 . . . . . . . 185 Q C . 19995 1 434 . 1 1 114 114 GLN CA C 13 53.245 . . . . . . . 185 Q CA . 19995 1 435 . 1 1 114 114 GLN CB C 13 31.334 . . . . . . . 185 Q CB . 19995 1 436 . 1 1 114 114 GLN N N 15 127.630 . . . . . . . 185 Q N . 19995 1 437 . 1 1 115 115 GLY H H 1 9.621 . . . . . . . 186 G HN . 19995 1 438 . 1 1 115 115 GLY C C 13 183.518 . . . . . . . 186 G C . 19995 1 439 . 1 1 115 115 GLY CA C 13 47.017 . . . . . . . 186 G CA . 19995 1 440 . 1 1 115 115 GLY N N 15 116.070 . . . . . . . 186 G N . 19995 1 441 . 1 1 116 116 ASN H H 1 8.302 . . . . . . . 187 N HN . 19995 1 442 . 1 1 116 116 ASN C C 13 173.320 . . . . . . . 187 N C . 19995 1 443 . 1 1 116 116 ASN CA C 13 50.411 . . . . . . . 187 N CA . 19995 1 444 . 1 1 116 116 ASN CB C 13 43.101 . . . . . . . 187 N CB . 19995 1 445 . 1 1 116 116 ASN N N 15 116.683 . . . . . . . 187 N N . 19995 1 446 . 1 1 117 117 PRO C C 13 175.270 . . . . . . . 188 P C . 19995 1 447 . 1 1 117 117 PRO CA C 13 62.388 . . . . . . . 188 P CA . 19995 1 448 . 1 1 117 117 PRO CB C 13 32.546 . . . . . . . 188 P CB . 19995 1 449 . 1 1 118 118 GLY H H 1 8.366 . . . . . . . 189 G HN . 19995 1 450 . 1 1 118 118 GLY C C 13 183.618 . . . . . . . 189 G C . 19995 1 451 . 1 1 118 118 GLY CA C 13 45.932 . . . . . . . 189 G CA . 19995 1 452 . 1 1 118 118 GLY N N 15 109.290 . . . . . . . 189 G N . 19995 1 453 . 1 1 119 119 LYS H H 1 8.562 . . . . . . . 190 K HN . 19995 1 454 . 1 1 119 119 LYS C C 13 177.597 . . . . . . . 190 K C . 19995 1 455 . 1 1 119 119 LYS CA C 13 55.354 . . . . . . . 190 K CA . 19995 1 456 . 1 1 119 119 LYS CB C 13 37.245 . . . . . . . 190 K CB . 19995 1 457 . 1 1 119 119 LYS N N 15 119.030 . . . . . . . 190 K N . 19995 1 458 . 1 1 120 120 THR H H 1 8.292 . . . . . . . 191 T HN . 19995 1 459 . 1 1 120 120 THR C C 13 177.884 . . . . . . . 191 T C . 19995 1 460 . 1 1 120 120 THR CA C 13 61.379 . . . . . . . 191 T CA . 19995 1 461 . 1 1 120 120 THR CB C 13 71.543 . . . . . . . 191 T CB . 19995 1 462 . 1 1 120 120 THR N N 15 115.265 . . . . . . . 191 T N . 19995 1 463 . 1 1 122 122 LYS C C 13 176.680 . . . . . . . 193 K C . 19995 1 464 . 1 1 122 122 LYS CA C 13 56.394 . . . . . . . 193 K CA . 19995 1 465 . 1 1 122 122 LYS CB C 13 32.488 . . . . . . . 193 K CB . 19995 1 466 . 1 1 123 123 GLY H H 1 8.005 . . . . . . . 194 G HN . 19995 1 467 . 1 1 123 123 GLY C C 13 173.509 . . . . . . . 194 G C . 19995 1 468 . 1 1 123 123 GLY CA C 13 45.329 . . . . . . . 194 G CA . 19995 1 469 . 1 1 123 123 GLY N N 15 107.329 . . . . . . . 194 G N . 19995 1 470 . 1 1 124 124 GLU H H 1 7.347 . . . . . . . 195 E HN . 19995 1 471 . 1 1 124 124 GLU C C 13 177.160 . . . . . . . 195 E C . 19995 1 472 . 1 1 124 124 GLU CA C 13 55.411 . . . . . . . 195 E CA . 19995 1 473 . 1 1 124 124 GLU CB C 13 30.052 . . . . . . . 195 E CB . 19995 1 474 . 1 1 124 124 GLU N N 15 119.870 . . . . . . . 195 E N . 19995 1 475 . 1 1 125 125 LEU H H 1 9.300 . . . . . . . 196 L HN . 19995 1 476 . 1 1 125 125 LEU C C 13 175.517 . . . . . . . 196 L C . 19995 1 477 . 1 1 125 125 LEU CA C 13 57.041 . . . . . . . 196 L CA . 19995 1 478 . 1 1 125 125 LEU CB C 13 41.501 . . . . . . . 196 L CB . 19995 1 479 . 1 1 125 125 LEU N N 15 132.827 . . . . . . . 196 L N . 19995 1 480 . 1 1 126 126 SER H H 1 9.278 . . . . . . . 197 S HN . 19995 1 481 . 1 1 126 126 SER C C 13 171.369 . . . . . . . 197 S C . 19995 1 482 . 1 1 126 126 SER CA C 13 56.951 . . . . . . . 197 S CA . 19995 1 483 . 1 1 126 126 SER CB C 13 68.707 . . . . . . . 197 S CB . 19995 1 484 . 1 1 126 126 SER N N 15 121.461 . . . . . . . 197 S N . 19995 1 485 . 1 1 127 127 ILE H H 1 8.457 . . . . . . . 198 I HN . 19995 1 486 . 1 1 127 127 ILE C C 13 173.417 . . . . . . . 198 I C . 19995 1 487 . 1 1 127 127 ILE CA C 13 58.232 . . . . . . . 198 I CA . 19995 1 488 . 1 1 127 127 ILE CB C 13 42.345 . . . . . . . 198 I CB . 19995 1 489 . 1 1 127 127 ILE N N 15 118.350 . . . . . . . 198 I N . 19995 1 490 . 1 1 128 128 ILE H H 1 9.111 . . . . . . . 199 I HN . 19995 1 491 . 1 1 128 128 ILE C C 13 176.220 . . . . . . . 199 I C . 19995 1 492 . 1 1 128 128 ILE CB C 13 39.26 . . . . . . . 199 I CB . 19995 1 493 . 1 1 128 128 ILE N N 15 132.324 . . . . . . . 199 I N . 19995 1 494 . 1 1 129 129 PRO C C 13 175.512 . . . . . . . 200 P C . 19995 1 495 . 1 1 129 129 PRO CA C 13 63.338 . . . . . . . 200 P CA . 19995 1 496 . 1 1 129 129 PRO CB C 13 33.224 . . . . . . . 200 P CB . 19995 1 497 . 1 1 130 130 TYR H H 1 9.757 . . . . . . . 201 Y HN . 19995 1 498 . 1 1 130 130 TYR C C 13 173.718 . . . . . . . 201 Y C . 19995 1 499 . 1 1 130 130 TYR CA C 13 59.409 . . . . . . . 201 Y CA . 19995 1 500 . 1 1 130 130 TYR CB C 13 40.975 . . . . . . . 201 Y CB . 19995 1 501 . 1 1 130 130 TYR N N 15 124.647 . . . . . . . 201 Y N . 19995 1 502 . 1 1 131 131 GLU H H 1 7.539 . . . . . . . 202 E HN . 19995 1 503 . 1 1 131 131 GLU C C 13 174.463 . . . . . . . 202 E C . 19995 1 504 . 1 1 131 131 GLU CA C 13 56.929 . . . . . . . 202 E CA . 19995 1 505 . 1 1 131 131 GLU CB C 13 34.161 . . . . . . . 202 E CB . 19995 1 506 . 1 1 131 131 GLU N N 15 113.453 . . . . . . . 202 E N . 19995 1 507 . 1 1 132 132 ILE H H 1 8.853 . . . . . . . 203 I HN . 19995 1 508 . 1 1 132 132 ILE C C 13 173.486 . . . . . . . 203 I C . 19995 1 509 . 1 1 132 132 ILE CA C 13 60.430 . . . . . . . 203 I CA . 19995 1 510 . 1 1 132 132 ILE CB C 13 40.776 . . . . . . . 203 I CB . 19995 1 511 . 1 1 132 132 ILE N N 15 130.176 . . . . . . . 203 I N . 19995 1 512 . 1 1 133 133 THR H H 1 9.086 . . . . . . . 204 T HN . 19995 1 513 . 1 1 133 133 THR C C 13 173.187 . . . . . . . 204 T C . 19995 1 514 . 1 1 133 133 THR CA C 13 61.085 . . . . . . . 204 T CA . 19995 1 515 . 1 1 133 133 THR CB C 13 71.359 . . . . . . . 204 T CB . 19995 1 516 . 1 1 133 133 THR N N 15 123.667 . . . . . . . 204 T N . 19995 1 517 . 1 1 134 134 LEU H H 1 8.819 . . . . . . . 205 L HN . 19995 1 518 . 1 1 134 134 LEU C C 13 173.931 . . . . . . . 205 L C . 19995 1 519 . 1 1 134 134 LEU CA C 13 55.912 . . . . . . . 205 L CA . 19995 1 520 . 1 1 134 134 LEU CB C 13 42.467 . . . . . . . 205 L CB . 19995 1 521 . 1 1 134 134 LEU N N 15 129.948 . . . . . . . 205 L N . 19995 1 stop_ save_