data_50737 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50737 _Entry.Title ; Smad4 interdomain linker ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-27 _Entry.Accession_date 2021-01-27 _Entry.Last_release_date 2021-01-27 _Entry.Original_release_date 2021-01-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tiago Gomes . . . 0000-0002-3238-290X 50737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 50737 '15N chemical shifts' 95 50737 '1H chemical shifts' 95 50737 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-19 2021-01-27 update BMRB 'update entry citation' 50737 1 . . 2021-09-14 2021-01-27 original author 'original release' 50737 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50738 'Smad2 interdomain linker' 50737 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50737 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34630939 _Citation.DOI 10.1016/j.csbj.2021.09.009 _Citation.Full_citation . _Citation.Title ; Conformational landscape of multidomain SMAD proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Comp. Struc. Biotech. J.' _Citation.Journal_name_full 'Computational and Structural Biotechnology Journal' _Citation.Journal_volume 19 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 5210 _Citation.Page_last 5224 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tiago Gomes . . . . 50737 1 2 Pau Martin-Malpartida . . . . 50737 1 3 Lidia Ruiz . . . . 50737 1 4 Eric Aragona . . . . 50737 1 5 Tiago Cordeiro . N. . . 50737 1 6 Maria Macias . J. . . 50737 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50737 _Assembly.ID 1 _Assembly.Name s4linker _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 Smad4linker 1 $entity_1 . . yes native no no . . . 50737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50737 _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 ; GAMIDLSGLTLQSNAPSSMM VKDEYVHDFEGQPSLSTEGH SIQTIQHPPSNRASTETYST PALLAPSESNATSTANFPNI PVASTSQPASILGGSHSEGL LQIASGPQPGQQQNGFTGQP ATYHHNSTTTWTGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '138G, 271S' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 138 GLY . 50737 1 2 139 ALA . 50737 1 3 140 MET . 50737 1 4 141 ILE . 50737 1 5 142 ASP . 50737 1 6 143 LEU . 50737 1 7 144 SER . 50737 1 8 145 GLY . 50737 1 9 146 LEU . 50737 1 10 147 THR . 50737 1 11 148 LEU . 50737 1 12 149 GLN . 50737 1 13 150 SER . 50737 1 14 151 ASN . 50737 1 15 152 ALA . 50737 1 16 153 PRO . 50737 1 17 154 SER . 50737 1 18 155 SER . 50737 1 19 156 MET . 50737 1 20 157 MET . 50737 1 21 158 VAL . 50737 1 22 159 LYS . 50737 1 23 160 ASP . 50737 1 24 161 GLU . 50737 1 25 162 TYR . 50737 1 26 163 VAL . 50737 1 27 164 HIS . 50737 1 28 165 ASP . 50737 1 29 166 PHE . 50737 1 30 167 GLU . 50737 1 31 168 GLY . 50737 1 32 169 GLN . 50737 1 33 170 PRO . 50737 1 34 171 SER . 50737 1 35 172 LEU . 50737 1 36 173 SER . 50737 1 37 174 THR . 50737 1 38 175 GLU . 50737 1 39 176 GLY . 50737 1 40 177 HIS . 50737 1 41 178 SER . 50737 1 42 179 ILE . 50737 1 43 180 GLN . 50737 1 44 181 THR . 50737 1 45 182 ILE . 50737 1 46 183 GLN . 50737 1 47 184 HIS . 50737 1 48 185 PRO . 50737 1 49 186 PRO . 50737 1 50 187 SER . 50737 1 51 188 ASN . 50737 1 52 189 ARG . 50737 1 53 190 ALA . 50737 1 54 191 SER . 50737 1 55 192 THR . 50737 1 56 193 GLU . 50737 1 57 194 THR . 50737 1 58 195 TYR . 50737 1 59 196 SER . 50737 1 60 197 THR . 50737 1 61 198 PRO . 50737 1 62 199 ALA . 50737 1 63 200 LEU . 50737 1 64 201 LEU . 50737 1 65 202 ALA . 50737 1 66 203 PRO . 50737 1 67 204 SER . 50737 1 68 205 GLU . 50737 1 69 206 SER . 50737 1 70 207 ASN . 50737 1 71 208 ALA . 50737 1 72 209 THR . 50737 1 73 210 SER . 50737 1 74 211 THR . 50737 1 75 212 ALA . 50737 1 76 213 ASN . 50737 1 77 214 PHE . 50737 1 78 215 PRO . 50737 1 79 216 ASN . 50737 1 80 217 ILE . 50737 1 81 218 PRO . 50737 1 82 219 VAL . 50737 1 83 220 ALA . 50737 1 84 221 SER . 50737 1 85 222 THR . 50737 1 86 223 SER . 50737 1 87 224 GLN . 50737 1 88 225 PRO . 50737 1 89 226 ALA . 50737 1 90 227 SER . 50737 1 91 228 ILE . 50737 1 92 229 LEU . 50737 1 93 230 GLY . 50737 1 94 231 GLY . 50737 1 95 232 SER . 50737 1 96 233 HIS . 50737 1 97 234 SER . 50737 1 98 235 GLU . 50737 1 99 236 GLY . 50737 1 100 237 LEU . 50737 1 101 238 LEU . 50737 1 102 239 GLN . 50737 1 103 240 ILE . 50737 1 104 241 ALA . 50737 1 105 242 SER . 50737 1 106 243 GLY . 50737 1 107 244 PRO . 50737 1 108 245 GLN . 50737 1 109 246 PRO . 50737 1 110 247 GLY . 50737 1 111 248 GLN . 50737 1 112 249 GLN . 50737 1 113 250 GLN . 50737 1 114 251 ASN . 50737 1 115 252 GLY . 50737 1 116 253 PHE . 50737 1 117 254 THR . 50737 1 118 255 GLY . 50737 1 119 256 GLN . 50737 1 120 257 PRO . 50737 1 121 258 ALA . 50737 1 122 259 THR . 50737 1 123 260 TYR . 50737 1 124 261 HIS . 50737 1 125 262 HIS . 50737 1 126 263 ASN . 50737 1 127 264 SER . 50737 1 128 265 THR . 50737 1 129 266 THR . 50737 1 130 267 THR . 50737 1 131 268 TRP . 50737 1 132 269 THR . 50737 1 133 270 GLY . 50737 1 134 271 SER . 50737 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 . GLY 1 1 50737 1 . ALA 2 2 50737 1 . MET 3 3 50737 1 . ILE 4 4 50737 1 . ASP 5 5 50737 1 . LEU 6 6 50737 1 . SER 7 7 50737 1 . GLY 8 8 50737 1 . LEU 9 9 50737 1 . THR 10 10 50737 1 . LEU 11 11 50737 1 . GLN 12 12 50737 1 . SER 13 13 50737 1 . ASN 14 14 50737 1 . ALA 15 15 50737 1 . PRO 16 16 50737 1 . SER 17 17 50737 1 . SER 18 18 50737 1 . MET 19 19 50737 1 . MET 20 20 50737 1 . VAL 21 21 50737 1 . LYS 22 22 50737 1 . ASP 23 23 50737 1 . GLU 24 24 50737 1 . TYR 25 25 50737 1 . VAL 26 26 50737 1 . HIS 27 27 50737 1 . ASP 28 28 50737 1 . PHE 29 29 50737 1 . GLU 30 30 50737 1 . GLY 31 31 50737 1 . GLN 32 32 50737 1 . PRO 33 33 50737 1 . SER 34 34 50737 1 . LEU 35 35 50737 1 . SER 36 36 50737 1 . THR 37 37 50737 1 . GLU 38 38 50737 1 . GLY 39 39 50737 1 . HIS 40 40 50737 1 . SER 41 41 50737 1 . ILE 42 42 50737 1 . GLN 43 43 50737 1 . THR 44 44 50737 1 . ILE 45 45 50737 1 . GLN 46 46 50737 1 . HIS 47 47 50737 1 . PRO 48 48 50737 1 . PRO 49 49 50737 1 . SER 50 50 50737 1 . ASN 51 51 50737 1 . ARG 52 52 50737 1 . ALA 53 53 50737 1 . SER 54 54 50737 1 . THR 55 55 50737 1 . GLU 56 56 50737 1 . THR 57 57 50737 1 . TYR 58 58 50737 1 . SER 59 59 50737 1 . THR 60 60 50737 1 . PRO 61 61 50737 1 . ALA 62 62 50737 1 . LEU 63 63 50737 1 . LEU 64 64 50737 1 . ALA 65 65 50737 1 . PRO 66 66 50737 1 . SER 67 67 50737 1 . GLU 68 68 50737 1 . SER 69 69 50737 1 . ASN 70 70 50737 1 . ALA 71 71 50737 1 . THR 72 72 50737 1 . SER 73 73 50737 1 . THR 74 74 50737 1 . ALA 75 75 50737 1 . ASN 76 76 50737 1 . PHE 77 77 50737 1 . PRO 78 78 50737 1 . ASN 79 79 50737 1 . ILE 80 80 50737 1 . PRO 81 81 50737 1 . VAL 82 82 50737 1 . ALA 83 83 50737 1 . SER 84 84 50737 1 . THR 85 85 50737 1 . SER 86 86 50737 1 . GLN 87 87 50737 1 . PRO 88 88 50737 1 . ALA 89 89 50737 1 . SER 90 90 50737 1 . ILE 91 91 50737 1 . LEU 92 92 50737 1 . GLY 93 93 50737 1 . GLY 94 94 50737 1 . SER 95 95 50737 1 . HIS 96 96 50737 1 . SER 97 97 50737 1 . GLU 98 98 50737 1 . GLY 99 99 50737 1 . LEU 100 100 50737 1 . LEU 101 101 50737 1 . GLN 102 102 50737 1 . ILE 103 103 50737 1 . ALA 104 104 50737 1 . SER 105 105 50737 1 . GLY 106 106 50737 1 . PRO 107 107 50737 1 . GLN 108 108 50737 1 . PRO 109 109 50737 1 . GLY 110 110 50737 1 . GLN 111 111 50737 1 . GLN 112 112 50737 1 . GLN 113 113 50737 1 . ASN 114 114 50737 1 . GLY 115 115 50737 1 . PHE 116 116 50737 1 . THR 117 117 50737 1 . GLY 118 118 50737 1 . GLN 119 119 50737 1 . PRO 120 120 50737 1 . ALA 121 121 50737 1 . THR 122 122 50737 1 . TYR 123 123 50737 1 . HIS 124 124 50737 1 . HIS 125 125 50737 1 . ASN 126 126 50737 1 . SER 127 127 50737 1 . THR 128 128 50737 1 . THR 129 129 50737 1 . THR 130 130 50737 1 . TRP 131 131 50737 1 . THR 132 132 50737 1 . GLY 133 133 50737 1 . SER 134 134 50737 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 50737 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50737 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 50737 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . PETM11 . . . 50737 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50737 _Sample.ID 1 _Sample.Name buffer _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 s4linker '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 200 600 uM . . . . 50737 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 50737 _Sample_condition_list.ID 1 _Sample_condition_list.Name buffer _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 50737 1 pH 7 . pH 50737 1 pressure 1 . atm 50737 1 temperature 275 . K 50737 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50737 _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 . 50737 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50737 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50737 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50737 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50737 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 50737 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600mhz _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50737 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50737 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50737 1 3 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50737 1 4 HNCACONH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50737 1 5 HNCANH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50737 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 50737 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref _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 . . . . . 50737 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50737 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50737 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 50737 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name s4linker _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 2 '3D CBCA(CO)NH' . . . 50737 1 3 '3D CBCACONH' . . . 50737 1 4 HNCACONH . . . 50737 1 5 HNCANH . . . 50737 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 3 $software_3 . . 50737 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY CA C 13 40.458 0.000 . 1 . . . . . 138 GLY CA . 50737 1 2 . 1 . 1 2 2 ALA H H 1 8.285 0.016 . 1 . . . . . 139 ALA H . 50737 1 3 . 1 . 1 2 2 ALA CA C 13 49.150 0.000 . 1 . . . . . 139 ALA CA . 50737 1 4 . 1 . 1 2 2 ALA CB C 13 16.531 0.054 . 1 . . . . . 139 ALA CB . 50737 1 5 . 1 . 1 2 2 ALA N N 15 124.089 0.042 . 1 . . . . . 139 ALA N . 50737 1 6 . 1 . 1 3 3 MET H H 1 8.250 0.002 . 1 . . . . . 140 MET H . 50737 1 7 . 1 . 1 3 3 MET CA C 13 52.618 0.000 . 1 . . . . . 140 MET CA . 50737 1 8 . 1 . 1 3 3 MET CB C 13 29.836 0.000 . 1 . . . . . 140 MET CB . 50737 1 9 . 1 . 1 3 3 MET N N 15 121.253 0.017 . 1 . . . . . 140 MET N . 50737 1 10 . 1 . 1 4 4 ILE CA C 13 57.925 0.000 . 1 . . . . . 141 ILE CA . 50737 1 11 . 1 . 1 4 4 ILE CB C 13 36.008 0.001 . 1 . . . . . 141 ILE CB . 50737 1 12 . 1 . 1 5 5 ASP H H 1 8.194 0.002 . 1 . . . . . 142 ASP H . 50737 1 13 . 1 . 1 5 5 ASP C C 13 173.640 0.007 . 1 . . . . . 142 ASP C . 50737 1 14 . 1 . 1 5 5 ASP CA C 13 50.904 0.045 . 1 . . . . . 142 ASP CA . 50737 1 15 . 1 . 1 5 5 ASP CB C 13 38.083 0.076 . 1 . . . . . 142 ASP CB . 50737 1 16 . 1 . 1 5 5 ASP N N 15 125.676 0.023 . 1 . . . . . 142 ASP N . 50737 1 17 . 1 . 1 6 6 LEU H H 1 8.306 0.003 . 1 . . . . . 143 LEU H . 50737 1 18 . 1 . 1 6 6 LEU CA C 13 52.328 0.000 . 1 . . . . . 143 LEU CA . 50737 1 19 . 1 . 1 6 6 LEU CB C 13 38.610 0.000 . 1 . . . . . 143 LEU CB . 50737 1 20 . 1 . 1 6 6 LEU N N 15 126.083 0.032 . 1 . . . . . 143 LEU N . 50737 1 21 . 1 . 1 7 7 SER H H 1 8.161 0.002 . 1 . . . . . 144 SER H . 50737 1 22 . 1 . 1 7 7 SER C C 13 172.587 0.049 . 1 . . . . . 144 SER C . 50737 1 23 . 1 . 1 7 7 SER CA C 13 57.219 0.094 . 1 . . . . . 144 SER CA . 50737 1 24 . 1 . 1 7 7 SER CB C 13 60.735 0.042 . 1 . . . . . 144 SER CB . 50737 1 25 . 1 . 1 7 7 SER N N 15 117.199 0.023 . 1 . . . . . 144 SER N . 50737 1 26 . 1 . 1 8 8 GLY H H 1 8.068 0.007 . 1 . . . . . 145 GLY H . 50737 1 27 . 1 . 1 8 8 GLY C C 13 171.505 0.020 . 1 . . . . . 145 GLY C . 50737 1 28 . 1 . 1 8 8 GLY CA C 13 42.387 0.132 . 1 . . . . . 145 GLY CA . 50737 1 29 . 1 . 1 8 8 GLY N N 15 111.078 0.035 . 1 . . . . . 145 GLY N . 50737 1 30 . 1 . 1 9 9 LEU H H 1 7.630 0.007 . 1 . . . . . 146 LEU H . 50737 1 31 . 1 . 1 9 9 LEU C C 13 174.866 0.020 . 1 . . . . . 146 LEU C . 50737 1 32 . 1 . 1 9 9 LEU CA C 13 52.233 0.032 . 1 . . . . . 146 LEU CA . 50737 1 33 . 1 . 1 9 9 LEU CB C 13 39.843 0.096 . 1 . . . . . 146 LEU CB . 50737 1 34 . 1 . 1 9 9 LEU N N 15 121.906 0.026 . 1 . . . . . 146 LEU N . 50737 1 35 . 1 . 1 10 10 THR H H 1 7.869 0.004 . 1 . . . . . 147 THR H . 50737 1 36 . 1 . 1 10 10 THR C C 13 171.623 0.001 . 1 . . . . . 147 THR C . 50737 1 37 . 1 . 1 10 10 THR CA C 13 59.088 0.000 . 1 . . . . . 147 THR CA . 50737 1 38 . 1 . 1 10 10 THR CB C 13 66.754 0.030 . 1 . . . . . 147 THR CB . 50737 1 39 . 1 . 1 10 10 THR N N 15 115.712 0.035 . 1 . . . . . 147 THR N . 50737 1 40 . 1 . 1 11 11 LEU H H 1 7.985 0.002 . 1 . . . . . 148 LEU H . 50737 1 41 . 1 . 1 11 11 LEU CA C 13 52.087 0.063 . 1 . . . . . 148 LEU CA . 50737 1 42 . 1 . 1 11 11 LEU CB C 13 39.295 0.000 . 1 . . . . . 148 LEU CB . 50737 1 43 . 1 . 1 11 11 LEU N N 15 125.443 0.039 . 1 . . . . . 148 LEU N . 50737 1 44 . 1 . 1 12 12 GLN H H 1 8.136 0.004 . 1 . . . . . 149 GLN H . 50737 1 45 . 1 . 1 12 12 GLN C C 13 173.147 0.000 . 1 . . . . . 149 GLN C . 50737 1 46 . 1 . 1 12 12 GLN CA C 13 53.033 0.087 . 1 . . . . . 149 GLN CA . 50737 1 47 . 1 . 1 12 12 GLN CB C 13 26.504 0.039 . 1 . . . . . 149 GLN CB . 50737 1 48 . 1 . 1 12 12 GLN N N 15 122.048 0.041 . 1 . . . . . 149 GLN N . 50737 1 49 . 1 . 1 13 13 SER H H 1 8.087 0.002 . 1 . . . . . 150 SER H . 50737 1 50 . 1 . 1 13 13 SER CA C 13 55.373 0.044 . 1 . . . . . 150 SER CA . 50737 1 51 . 1 . 1 13 13 SER CB C 13 60.837 0.020 . 1 . . . . . 150 SER CB . 50737 1 52 . 1 . 1 13 13 SER N N 15 117.681 0.028 . 1 . . . . . 150 SER N . 50737 1 53 . 1 . 1 14 14 ASN H H 1 8.211 0.009 . 1 . . . . . 151 ASN H . 50737 1 54 . 1 . 1 14 14 ASN CA C 13 50.007 0.114 . 1 . . . . . 151 ASN CA . 50737 1 55 . 1 . 1 14 14 ASN CB C 13 35.737 0.012 . 1 . . . . . 151 ASN CB . 50737 1 56 . 1 . 1 14 14 ASN N N 15 121.519 0.022 . 1 . . . . . 151 ASN N . 50737 1 57 . 1 . 1 15 15 ALA H H 1 7.906 0.002 . 1 . . . . . 152 ALA H . 50737 1 58 . 1 . 1 15 15 ALA CA C 13 47.997 0.000 . 1 . . . . . 152 ALA CA . 50737 1 59 . 1 . 1 15 15 ALA CB C 13 14.958 0.000 . 1 . . . . . 152 ALA CB . 50737 1 60 . 1 . 1 15 15 ALA N N 15 125.929 0.026 . 1 . . . . . 152 ALA N . 50737 1 61 . 1 . 1 16 16 PRO CA C 13 59.872 0.000 . 1 . . . . . 153 PRO CA . 50737 1 62 . 1 . 1 16 16 PRO CB C 13 29.115 0.004 . 1 . . . . . 153 PRO CB . 50737 1 63 . 1 . 1 17 17 SER H H 1 8.202 0.007 . 1 . . . . . 154 SER H . 50737 1 64 . 1 . 1 17 17 SER CA C 13 55.407 0.094 . 1 . . . . . 154 SER CA . 50737 1 65 . 1 . 1 17 17 SER CB C 13 61.207 0.018 . 1 . . . . . 154 SER CB . 50737 1 66 . 1 . 1 17 17 SER N N 15 116.705 0.038 . 1 . . . . . 154 SER N . 50737 1 67 . 1 . 1 18 18 SER H H 1 8.081 0.005 . 1 . . . . . 155 SER H . 50737 1 68 . 1 . 1 18 18 SER C C 13 171.605 0.000 . 1 . . . . . 155 SER C . 50737 1 69 . 1 . 1 18 18 SER CA C 13 55.695 0.000 . 1 . . . . . 155 SER CA . 50737 1 70 . 1 . 1 18 18 SER CB C 13 60.847 0.044 . 1 . . . . . 155 SER CB . 50737 1 71 . 1 . 1 18 18 SER N N 15 118.411 0.025 . 1 . . . . . 155 SER N . 50737 1 72 . 1 . 1 19 19 MET H H 1 7.986 0.002 . 1 . . . . . 156 MET H . 50737 1 73 . 1 . 1 19 19 MET CA C 13 52.278 0.000 . 1 . . . . . 156 MET CA . 50737 1 74 . 1 . 1 19 19 MET CB C 13 29.921 0.000 . 1 . . . . . 156 MET CB . 50737 1 75 . 1 . 1 19 19 MET N N 15 122.365 0.031 . 1 . . . . . 156 MET N . 50737 1 76 . 1 . 1 21 21 VAL CA C 13 59.588 0.000 . 1 . . . . . 158 VAL CA . 50737 1 77 . 1 . 1 21 21 VAL CB C 13 29.978 0.002 . 1 . . . . . 158 VAL CB . 50737 1 78 . 1 . 1 22 22 LYS H H 1 8.171 0.002 . 1 . . . . . 159 LYS H . 50737 1 79 . 1 . 1 22 22 LYS CA C 13 53.327 0.103 . 1 . . . . . 159 LYS CA . 50737 1 80 . 1 . 1 22 22 LYS CB C 13 30.185 0.041 . 1 . . . . . 159 LYS CB . 50737 1 81 . 1 . 1 22 22 LYS N N 15 126.577 0.047 . 1 . . . . . 159 LYS N . 50737 1 82 . 1 . 1 23 23 ASP H H 1 8.104 0.002 . 1 . . . . . 160 ASP H . 50737 1 83 . 1 . 1 23 23 ASP CA C 13 51.720 0.000 . 1 . . . . . 160 ASP CA . 50737 1 84 . 1 . 1 23 23 ASP CB C 13 38.053 0.069 . 1 . . . . . 160 ASP CB . 50737 1 85 . 1 . 1 23 23 ASP N N 15 122.873 0.052 . 1 . . . . . 160 ASP N . 50737 1 86 . 1 . 1 24 24 GLU H H 1 8.089 0.012 . 1 . . . . . 161 GLU H . 50737 1 87 . 1 . 1 24 24 GLU CA C 13 53.211 0.000 . 1 . . . . . 161 GLU CA . 50737 1 88 . 1 . 1 24 24 GLU CB C 13 27.332 0.000 . 1 . . . . . 161 GLU CB . 50737 1 89 . 1 . 1 24 24 GLU N N 15 121.883 0.014 . 1 . . . . . 161 GLU N . 50737 1 90 . 1 . 1 25 25 TYR CA C 13 55.039 0.006 . 1 . . . . . 162 TYR CA . 50737 1 91 . 1 . 1 25 25 TYR CB C 13 35.754 0.000 . 1 . . . . . 162 TYR CB . 50737 1 92 . 1 . 1 26 26 VAL H H 1 7.660 0.022 . 1 . . . . . 163 VAL H . 50737 1 93 . 1 . 1 26 26 VAL CA C 13 59.438 0.091 . 1 . . . . . 163 VAL CA . 50737 1 94 . 1 . 1 26 26 VAL CB C 13 29.585 0.069 . 1 . . . . . 163 VAL CB . 50737 1 95 . 1 . 1 26 26 VAL N N 15 123.768 0.385 . 1 . . . . . 163 VAL N . 50737 1 96 . 1 . 1 27 27 HIS H H 1 8.120 0.029 . 1 . . . . . 164 HIS H . 50737 1 97 . 1 . 1 27 27 HIS CA C 13 52.758 0.000 . 1 . . . . . 164 HIS CA . 50737 1 98 . 1 . 1 27 27 HIS CB C 13 27.128 0.000 . 1 . . . . . 164 HIS CB . 50737 1 99 . 1 . 1 27 27 HIS N N 15 124.362 0.138 . 1 . . . . . 164 HIS N . 50737 1 100 . 1 . 1 28 28 ASP CA C 13 51.188 0.007 . 1 . . . . . 165 ASP CA . 50737 1 101 . 1 . 1 28 28 ASP CB C 13 38.065 0.019 . 1 . . . . . 165 ASP CB . 50737 1 102 . 1 . 1 29 29 PHE H H 1 7.980 0.025 . 1 . . . . . 166 PHE H . 50737 1 103 . 1 . 1 29 29 PHE CA C 13 55.383 0.005 . 1 . . . . . 166 PHE CA . 50737 1 104 . 1 . 1 29 29 PHE CB C 13 36.477 0.053 . 1 . . . . . 166 PHE CB . 50737 1 105 . 1 . 1 29 29 PHE N N 15 121.159 0.076 . 1 . . . . . 166 PHE N . 50737 1 106 . 1 . 1 30 30 GLU H H 1 8.082 0.002 . 1 . . . . . 167 GLU H . 50737 1 107 . 1 . 1 30 30 GLU CA C 13 53.709 0.000 . 1 . . . . . 167 GLU CA . 50737 1 108 . 1 . 1 30 30 GLU CB C 13 27.068 0.048 . 1 . . . . . 167 GLU CB . 50737 1 109 . 1 . 1 30 30 GLU N N 15 123.148 0.055 . 1 . . . . . 167 GLU N . 50737 1 110 . 1 . 1 31 31 GLY H H 1 7.787 0.008 . 1 . . . . . 168 GLY H . 50737 1 111 . 1 . 1 31 31 GLY CA C 13 42.377 0.000 . 1 . . . . . 168 GLY CA . 50737 1 112 . 1 . 1 31 31 GLY N N 15 110.110 0.051 . 1 . . . . . 168 GLY N . 50737 1 113 . 1 . 1 36 36 SER CA C 13 55.300 0.001 . 1 . . . . . 173 SER CA . 50737 1 114 . 1 . 1 36 36 SER CB C 13 60.831 0.003 . 1 . . . . . 173 SER CB . 50737 1 115 . 1 . 1 37 37 THR H H 1 7.988 0.003 . 1 . . . . . 174 THR H . 50737 1 116 . 1 . 1 37 37 THR CA C 13 58.793 0.031 . 1 . . . . . 174 THR CA . 50737 1 117 . 1 . 1 37 37 THR CB C 13 66.413 0.047 . 1 . . . . . 174 THR CB . 50737 1 118 . 1 . 1 37 37 THR N N 15 116.383 0.046 . 1 . . . . . 174 THR N . 50737 1 119 . 1 . 1 38 38 GLU H H 1 8.040 0.007 . 1 . . . . . 175 GLU H . 50737 1 120 . 1 . 1 38 38 GLU CA C 13 54.019 0.000 . 1 . . . . . 175 GLU CA . 50737 1 121 . 1 . 1 38 38 GLU CB C 13 27.139 0.000 . 1 . . . . . 175 GLU CB . 50737 1 122 . 1 . 1 38 38 GLU N N 15 123.400 0.053 . 1 . . . . . 175 GLU N . 50737 1 123 . 1 . 1 39 39 GLY H H 1 8.138 0.005 . 1 . . . . . 176 GLY H . 50737 1 124 . 1 . 1 39 39 GLY CA C 13 42.212 0.005 . 1 . . . . . 176 GLY CA . 50737 1 125 . 1 . 1 39 39 GLY N N 15 110.416 0.098 . 1 . . . . . 176 GLY N . 50737 1 126 . 1 . 1 40 40 HIS H H 1 7.859 0.020 . 1 . . . . . 177 HIS H . 50737 1 127 . 1 . 1 40 40 HIS CA C 13 52.664 0.053 . 1 . . . . . 177 HIS CA . 50737 1 128 . 1 . 1 40 40 HIS CB C 13 27.258 0.121 . 1 . . . . . 177 HIS CB . 50737 1 129 . 1 . 1 40 40 HIS N N 15 119.482 0.128 . 1 . . . . . 177 HIS N . 50737 1 130 . 1 . 1 41 41 SER H H 1 8.101 0.014 . 1 . . . . . 178 SER H . 50737 1 131 . 1 . 1 41 41 SER CA C 13 55.442 0.000 . 1 . . . . . 178 SER CA . 50737 1 132 . 1 . 1 41 41 SER CB C 13 60.970 0.000 . 1 . . . . . 178 SER CB . 50737 1 133 . 1 . 1 41 41 SER N N 15 117.898 0.079 . 1 . . . . . 178 SER N . 50737 1 134 . 1 . 1 43 43 GLN CA C 13 53.120 0.001 . 1 . . . . . 180 GLN CA . 50737 1 135 . 1 . 1 43 43 GLN CB C 13 26.761 0.021 . 1 . . . . . 180 GLN CB . 50737 1 136 . 1 . 1 44 44 THR H H 1 7.988 0.014 . 1 . . . . . 181 THR H . 50737 1 137 . 1 . 1 44 44 THR C C 13 171.451 0.000 . 1 . . . . . 181 THR C . 50737 1 138 . 1 . 1 44 44 THR CA C 13 58.915 0.006 . 1 . . . . . 181 THR CA . 50737 1 139 . 1 . 1 44 44 THR CB C 13 66.877 0.127 . 1 . . . . . 181 THR CB . 50737 1 140 . 1 . 1 44 44 THR N N 15 117.562 0.030 . 1 . . . . . 181 THR N . 50737 1 141 . 1 . 1 45 45 ILE H H 1 7.930 0.008 . 1 . . . . . 182 ILE H . 50737 1 142 . 1 . 1 45 45 ILE CA C 13 58.121 0.016 . 1 . . . . . 182 ILE CA . 50737 1 143 . 1 . 1 45 45 ILE CB C 13 35.736 0.056 . 1 . . . . . 182 ILE CB . 50737 1 144 . 1 . 1 45 45 ILE N N 15 124.629 0.035 . 1 . . . . . 182 ILE N . 50737 1 145 . 1 . 1 46 46 GLN H H 1 8.170 0.008 . 1 . . . . . 183 GLN H . 50737 1 146 . 1 . 1 46 46 GLN CA C 13 52.224 0.058 . 1 . . . . . 183 GLN CA . 50737 1 147 . 1 . 1 46 46 GLN CB C 13 26.724 0.066 . 1 . . . . . 183 GLN CB . 50737 1 148 . 1 . 1 46 46 GLN N N 15 125.350 0.039 . 1 . . . . . 183 GLN N . 50737 1 149 . 1 . 1 47 47 HIS H H 1 8.151 0.001 . 1 . . . . . 184 HIS H . 50737 1 150 . 1 . 1 47 47 HIS CA C 13 51.870 0.000 . 1 . . . . . 184 HIS CA . 50737 1 151 . 1 . 1 47 47 HIS CB C 13 27.041 0.000 . 1 . . . . . 184 HIS CB . 50737 1 152 . 1 . 1 47 47 HIS N N 15 122.504 0.004 . 1 . . . . . 184 HIS N . 50737 1 153 . 1 . 1 51 51 ASN CA C 13 49.827 0.000 . 1 . . . . . 188 ASN CA . 50737 1 154 . 1 . 1 51 51 ASN CB C 13 35.637 0.000 . 1 . . . . . 188 ASN CB . 50737 1 155 . 1 . 1 52 52 ARG H H 1 8.000 0.001 . 1 . . . . . 189 ARG H . 50737 1 156 . 1 . 1 52 52 ARG CA C 13 53.559 0.000 . 1 . . . . . 189 ARG CA . 50737 1 157 . 1 . 1 52 52 ARG CB C 13 27.961 0.111 . 1 . . . . . 189 ARG CB . 50737 1 158 . 1 . 1 52 52 ARG N N 15 122.229 0.011 . 1 . . . . . 189 ARG N . 50737 1 159 . 1 . 1 53 53 ALA H H 1 8.126 0.006 . 1 . . . . . 190 ALA H . 50737 1 160 . 1 . 1 53 53 ALA CA C 13 49.794 0.080 . 1 . . . . . 190 ALA CA . 50737 1 161 . 1 . 1 53 53 ALA CB C 13 16.116 0.079 . 1 . . . . . 190 ALA CB . 50737 1 162 . 1 . 1 53 53 ALA N N 15 126.027 0.023 . 1 . . . . . 190 ALA N . 50737 1 163 . 1 . 1 54 54 SER H H 1 8.110 0.005 . 1 . . . . . 191 SER H . 50737 1 164 . 1 . 1 54 54 SER CA C 13 55.518 0.000 . 1 . . . . . 191 SER CA . 50737 1 165 . 1 . 1 54 54 SER CB C 13 60.844 0.000 . 1 . . . . . 191 SER CB . 50737 1 166 . 1 . 1 54 54 SER N N 15 116.037 0.031 . 1 . . . . . 191 SER N . 50737 1 167 . 1 . 1 56 56 GLU CA C 13 53.372 0.000 . 1 . . . . . 193 GLU CA . 50737 1 168 . 1 . 1 56 56 GLU CB C 13 27.202 0.000 . 1 . . . . . 193 GLU CB . 50737 1 169 . 1 . 1 57 57 THR H H 1 7.892 0.004 . 1 . . . . . 194 THR H . 50737 1 170 . 1 . 1 57 57 THR CA C 13 58.935 0.064 . 1 . . . . . 194 THR CA . 50737 1 171 . 1 . 1 57 57 THR CB C 13 66.956 0.041 . 1 . . . . . 194 THR CB . 50737 1 172 . 1 . 1 57 57 THR N N 15 116.162 0.023 . 1 . . . . . 194 THR N . 50737 1 173 . 1 . 1 58 58 TYR H H 1 7.993 0.003 . 1 . . . . . 195 TYR H . 50737 1 174 . 1 . 1 58 58 TYR CA C 13 54.877 0.000 . 1 . . . . . 195 TYR CA . 50737 1 175 . 1 . 1 58 58 TYR CB C 13 35.873 0.091 . 1 . . . . . 195 TYR CB . 50737 1 176 . 1 . 1 58 58 TYR N N 15 123.617 0.055 . 1 . . . . . 195 TYR N . 50737 1 177 . 1 . 1 59 59 SER H H 1 7.878 0.004 . 1 . . . . . 196 SER H . 50737 1 178 . 1 . 1 59 59 SER CA C 13 56.473 0.000 . 1 . . . . . 196 SER CA . 50737 1 179 . 1 . 1 59 59 SER CB C 13 60.940 0.022 . 1 . . . . . 196 SER CB . 50737 1 180 . 1 . 1 59 59 SER N N 15 118.884 0.029 . 1 . . . . . 196 SER N . 50737 1 181 . 1 . 1 60 60 THR H H 1 7.906 0.004 . 1 . . . . . 197 THR H . 50737 1 182 . 1 . 1 60 60 THR CA C 13 57.050 0.000 . 1 . . . . . 197 THR CA . 50737 1 183 . 1 . 1 60 60 THR CB C 13 66.764 0.000 . 1 . . . . . 197 THR CB . 50737 1 184 . 1 . 1 60 60 THR N N 15 119.442 0.022 . 1 . . . . . 197 THR N . 50737 1 185 . 1 . 1 61 61 PRO CA C 13 55.369 0.000 . 1 . . . . . 198 PRO CA . 50737 1 186 . 1 . 1 61 61 PRO CB C 13 29.135 0.000 . 1 . . . . . 198 PRO CB . 50737 1 187 . 1 . 1 62 62 ALA H H 1 8.103 0.004 . 1 . . . . . 199 ALA H . 50737 1 188 . 1 . 1 62 62 ALA CA C 13 49.623 0.000 . 1 . . . . . 199 ALA CA . 50737 1 189 . 1 . 1 62 62 ALA CB C 13 16.093 0.000 . 1 . . . . . 199 ALA CB . 50737 1 190 . 1 . 1 62 62 ALA N N 15 125.085 0.062 . 1 . . . . . 199 ALA N . 50737 1 191 . 1 . 1 63 63 LEU H H 1 7.941 0.003 . 1 . . . . . 200 LEU H . 50737 1 192 . 1 . 1 63 63 LEU CA C 13 52.070 0.000 . 1 . . . . . 200 LEU CA . 50737 1 193 . 1 . 1 63 63 LEU CB C 13 39.528 0.000 . 1 . . . . . 200 LEU CB . 50737 1 194 . 1 . 1 63 63 LEU N N 15 122.346 0.025 . 1 . . . . . 200 LEU N . 50737 1 195 . 1 . 1 64 64 LEU H H 1 7.918 0.003 . 1 . . . . . 201 LEU H . 50737 1 196 . 1 . 1 64 64 LEU CA C 13 51.702 0.000 . 1 . . . . . 201 LEU CA . 50737 1 197 . 1 . 1 64 64 LEU CB C 13 39.968 0.000 . 1 . . . . . 201 LEU CB . 50737 1 198 . 1 . 1 64 64 LEU N N 15 124.198 0.033 . 1 . . . . . 201 LEU N . 50737 1 199 . 1 . 1 65 65 ALA H H 1 8.042 0.003 . 1 . . . . . 202 ALA H . 50737 1 200 . 1 . 1 65 65 ALA C C 13 172.575 0.000 . 1 . . . . . 202 ALA C . 50737 1 201 . 1 . 1 65 65 ALA CA C 13 47.445 0.000 . 1 . . . . . 202 ALA CA . 50737 1 202 . 1 . 1 65 65 ALA CB C 13 14.860 0.000 . 1 . . . . . 202 ALA CB . 50737 1 203 . 1 . 1 65 65 ALA N N 15 127.320 0.033 . 1 . . . . . 202 ALA N . 50737 1 204 . 1 . 1 66 66 PRO CA C 13 59.846 0.000 . 1 . . . . . 203 PRO CA . 50737 1 205 . 1 . 1 66 66 PRO CB C 13 29.145 0.000 . 1 . . . . . 203 PRO CB . 50737 1 206 . 1 . 1 67 67 SER H H 1 8.173 0.004 . 1 . . . . . 204 SER H . 50737 1 207 . 1 . 1 67 67 SER CA C 13 55.512 0.049 . 1 . . . . . 204 SER CA . 50737 1 208 . 1 . 1 67 67 SER CB C 13 60.898 0.085 . 1 . . . . . 204 SER CB . 50737 1 209 . 1 . 1 67 67 SER N N 15 116.634 0.024 . 1 . . . . . 204 SER N . 50737 1 210 . 1 . 1 68 68 GLU H H 1 8.224 0.003 . 1 . . . . . 205 GLU H . 50737 1 211 . 1 . 1 68 68 GLU C C 13 173.772 0.010 . 1 . . . . . 205 GLU C . 50737 1 212 . 1 . 1 68 68 GLU CA C 13 53.876 0.091 . 1 . . . . . 205 GLU CA . 50737 1 213 . 1 . 1 68 68 GLU CB C 13 27.304 0.068 . 1 . . . . . 205 GLU CB . 50737 1 214 . 1 . 1 68 68 GLU N N 15 123.523 0.035 . 1 . . . . . 205 GLU N . 50737 1 215 . 1 . 1 69 69 SER H H 1 8.071 0.004 . 1 . . . . . 206 SER H . 50737 1 216 . 1 . 1 69 69 SER C C 13 171.480 0.020 . 1 . . . . . 206 SER C . 50737 1 217 . 1 . 1 69 69 SER CA C 13 55.476 0.016 . 1 . . . . . 206 SER CA . 50737 1 218 . 1 . 1 69 69 SER CB C 13 60.825 0.068 . 1 . . . . . 206 SER CB . 50737 1 219 . 1 . 1 69 69 SER N N 15 117.145 0.026 . 1 . . . . . 206 SER N . 50737 1 220 . 1 . 1 70 70 ASN H H 1 8.168 0.004 . 1 . . . . . 207 ASN H . 50737 1 221 . 1 . 1 70 70 ASN C C 13 172.324 0.006 . 1 . . . . . 207 ASN C . 50737 1 222 . 1 . 1 70 70 ASN CA C 13 50.179 0.008 . 1 . . . . . 207 ASN CA . 50737 1 223 . 1 . 1 70 70 ASN CB C 13 35.889 0.008 . 1 . . . . . 207 ASN CB . 50737 1 224 . 1 . 1 70 70 ASN N N 15 121.562 0.055 . 1 . . . . . 207 ASN N . 50737 1 225 . 1 . 1 71 71 ALA H H 1 7.988 0.010 . 1 . . . . . 208 ALA H . 50737 1 226 . 1 . 1 71 71 ALA C C 13 174.858 0.000 . 1 . . . . . 208 ALA C . 50737 1 227 . 1 . 1 71 71 ALA CA C 13 50.215 0.198 . 1 . . . . . 208 ALA CA . 50737 1 228 . 1 . 1 71 71 ALA CB C 13 16.049 0.012 . 1 . . . . . 208 ALA CB . 50737 1 229 . 1 . 1 71 71 ALA N N 15 124.851 0.103 . 1 . . . . . 208 ALA N . 50737 1 230 . 1 . 1 72 72 THR H H 1 7.996 0.002 . 1 . . . . . 209 THR H . 50737 1 231 . 1 . 1 72 72 THR CA C 13 58.667 0.000 . 1 . . . . . 209 THR CA . 50737 1 232 . 1 . 1 72 72 THR CB C 13 66.827 0.000 . 1 . . . . . 209 THR CB . 50737 1 233 . 1 . 1 72 72 THR N N 15 123.326 0.068 . 1 . . . . . 209 THR N . 50737 1 234 . 1 . 1 73 73 SER H H 1 7.960 0.003 . 1 . . . . . 210 SER H . 50737 1 235 . 1 . 1 73 73 SER C C 13 172.260 0.003 . 1 . . . . . 210 SER C . 50737 1 236 . 1 . 1 73 73 SER CA C 13 55.566 0.012 . 1 . . . . . 210 SER CA . 50737 1 237 . 1 . 1 73 73 SER CB C 13 60.801 0.040 . 1 . . . . . 210 SER CB . 50737 1 238 . 1 . 1 73 73 SER N N 15 115.485 0.050 . 1 . . . . . 210 SER N . 50737 1 239 . 1 . 1 74 74 THR H H 1 7.849 0.020 . 1 . . . . . 211 THR H . 50737 1 240 . 1 . 1 74 74 THR CA C 13 58.837 0.070 . 1 . . . . . 211 THR CA . 50737 1 241 . 1 . 1 74 74 THR CB C 13 66.627 0.046 . 1 . . . . . 211 THR CB . 50737 1 242 . 1 . 1 74 74 THR N N 15 116.301 0.051 . 1 . . . . . 211 THR N . 50737 1 243 . 1 . 1 75 75 ALA H H 1 7.896 0.018 . 1 . . . . . 212 ALA H . 50737 1 244 . 1 . 1 75 75 ALA C C 13 174.240 0.010 . 1 . . . . . 212 ALA C . 50737 1 245 . 1 . 1 75 75 ALA CA C 13 49.855 0.004 . 1 . . . . . 212 ALA CA . 50737 1 246 . 1 . 1 75 75 ALA CB C 13 16.160 0.012 . 1 . . . . . 212 ALA CB . 50737 1 247 . 1 . 1 75 75 ALA N N 15 126.516 0.082 . 1 . . . . . 212 ALA N . 50737 1 248 . 1 . 1 76 76 ASN H H 1 7.914 0.005 . 1 . . . . . 213 ASN H . 50737 1 249 . 1 . 1 76 76 ASN C C 13 171.452 0.009 . 1 . . . . . 213 ASN C . 50737 1 250 . 1 . 1 76 76 ASN CA C 13 50.052 0.002 . 1 . . . . . 213 ASN CA . 50737 1 251 . 1 . 1 76 76 ASN CB C 13 36.042 0.005 . 1 . . . . . 213 ASN CB . 50737 1 252 . 1 . 1 76 76 ASN N N 15 117.887 0.046 . 1 . . . . . 213 ASN N . 50737 1 253 . 1 . 1 77 77 PHE H H 1 7.838 0.003 . 1 . . . . . 214 PHE H . 50737 1 254 . 1 . 1 77 77 PHE C C 13 170.841 0.000 . 1 . . . . . 214 PHE C . 50737 1 255 . 1 . 1 77 77 PHE CA C 13 52.973 0.000 . 1 . . . . . 214 PHE CA . 50737 1 256 . 1 . 1 77 77 PHE CB C 13 36.254 0.000 . 1 . . . . . 214 PHE CB . 50737 1 257 . 1 . 1 77 77 PHE N N 15 122.004 0.025 . 1 . . . . . 214 PHE N . 50737 1 258 . 1 . 1 78 78 PRO CA C 13 60.231 0.003 . 1 . . . . . 215 PRO CA . 50737 1 259 . 1 . 1 78 78 PRO CB C 13 29.155 0.000 . 1 . . . . . 215 PRO CB . 50737 1 260 . 1 . 1 79 79 ASN H H 1 8.221 0.004 . 1 . . . . . 216 ASN H . 50737 1 261 . 1 . 1 79 79 ASN C C 13 171.840 0.012 . 1 . . . . . 216 ASN C . 50737 1 262 . 1 . 1 79 79 ASN CA C 13 50.263 0.024 . 1 . . . . . 216 ASN CA . 50737 1 263 . 1 . 1 79 79 ASN CB C 13 35.816 0.008 . 1 . . . . . 216 ASN CB . 50737 1 264 . 1 . 1 79 79 ASN N N 15 119.488 0.027 . 1 . . . . . 216 ASN N . 50737 1 265 . 1 . 1 80 80 ILE H H 1 7.822 0.002 . 1 . . . . . 217 ILE H . 50737 1 266 . 1 . 1 80 80 ILE CA C 13 55.483 0.000 . 1 . . . . . 217 ILE CA . 50737 1 267 . 1 . 1 80 80 ILE CB C 13 35.289 0.000 . 1 . . . . . 217 ILE CB . 50737 1 268 . 1 . 1 80 80 ILE N N 15 123.905 0.032 . 1 . . . . . 217 ILE N . 50737 1 269 . 1 . 1 81 81 PRO CA C 13 60.177 0.001 . 1 . . . . . 218 PRO CA . 50737 1 270 . 1 . 1 81 81 PRO CB C 13 29.241 0.001 . 1 . . . . . 218 PRO CB . 50737 1 271 . 1 . 1 82 82 VAL H H 1 8.034 0.003 . 1 . . . . . 219 VAL H . 50737 1 272 . 1 . 1 82 82 VAL CA C 13 59.739 0.121 . 1 . . . . . 219 VAL CA . 50737 1 273 . 1 . 1 82 82 VAL CB C 13 30.050 0.098 . 1 . . . . . 219 VAL CB . 50737 1 274 . 1 . 1 82 82 VAL N N 15 121.947 0.023 . 1 . . . . . 219 VAL N . 50737 1 275 . 1 . 1 83 83 ALA H H 1 8.217 0.005 . 1 . . . . . 220 ALA H . 50737 1 276 . 1 . 1 83 83 ALA CA C 13 49.521 0.098 . 1 . . . . . 220 ALA CA . 50737 1 277 . 1 . 1 83 83 ALA CB C 13 16.092 0.011 . 1 . . . . . 220 ALA CB . 50737 1 278 . 1 . 1 83 83 ALA N N 15 129.144 0.033 . 1 . . . . . 220 ALA N . 50737 1 279 . 1 . 1 84 84 SER H H 1 8.162 0.002 . 1 . . . . . 221 SER H . 50737 1 280 . 1 . 1 84 84 SER CA C 13 55.368 0.027 . 1 . . . . . 221 SER CA . 50737 1 281 . 1 . 1 84 84 SER CB C 13 60.853 0.092 . 1 . . . . . 221 SER CB . 50737 1 282 . 1 . 1 84 84 SER N N 15 116.514 0.016 . 1 . . . . . 221 SER N . 50737 1 283 . 1 . 1 85 85 THR H H 1 7.965 0.002 . 1 . . . . . 222 THR H . 50737 1 284 . 1 . 1 85 85 THR CA C 13 58.686 0.046 . 1 . . . . . 222 THR CA . 50737 1 285 . 1 . 1 85 85 THR CB C 13 66.829 0.051 . 1 . . . . . 222 THR CB . 50737 1 286 . 1 . 1 85 85 THR N N 15 116.193 0.033 . 1 . . . . . 222 THR N . 50737 1 287 . 1 . 1 86 86 SER H H 1 8.017 0.004 . 1 . . . . . 223 SER H . 50737 1 288 . 1 . 1 86 86 SER C C 13 171.108 0.000 . 1 . . . . . 223 SER C . 50737 1 289 . 1 . 1 86 86 SER CA C 13 55.426 0.005 . 1 . . . . . 223 SER CA . 50737 1 290 . 1 . 1 86 86 SER CB C 13 60.872 0.026 . 1 . . . . . 223 SER CB . 50737 1 291 . 1 . 1 86 86 SER N N 15 118.687 0.029 . 1 . . . . . 223 SER N . 50737 1 292 . 1 . 1 87 87 GLN H H 1 8.099 0.002 . 1 . . . . . 224 GLN H . 50737 1 293 . 1 . 1 87 87 GLN CA C 13 50.458 0.000 . 1 . . . . . 224 GLN CA . 50737 1 294 . 1 . 1 87 87 GLN CB C 13 25.966 0.000 . 1 . . . . . 224 GLN CB . 50737 1 295 . 1 . 1 87 87 GLN N N 15 123.743 0.027 . 1 . . . . . 224 GLN N . 50737 1 296 . 1 . 1 89 89 ALA CA C 13 49.812 0.029 . 1 . . . . . 226 ALA CA . 50737 1 297 . 1 . 1 89 89 ALA CB C 13 16.112 0.056 . 1 . . . . . 226 ALA CB . 50737 1 298 . 1 . 1 90 90 SER H H 1 8.036 0.003 . 1 . . . . . 227 SER H . 50737 1 299 . 1 . 1 90 90 SER C C 13 171.776 0.000 . 1 . . . . . 227 SER C . 50737 1 300 . 1 . 1 90 90 SER CA C 13 55.335 0.000 . 1 . . . . . 227 SER CA . 50737 1 301 . 1 . 1 90 90 SER CB C 13 60.654 0.000 . 1 . . . . . 227 SER CB . 50737 1 302 . 1 . 1 90 90 SER N N 15 115.812 0.030 . 1 . . . . . 227 SER N . 50737 1 303 . 1 . 1 91 91 ILE H H 1 7.923 0.008 . 1 . . . . . 228 ILE H . 50737 1 304 . 1 . 1 91 91 ILE CA C 13 57.881 0.000 . 1 . . . . . 228 ILE CA . 50737 1 305 . 1 . 1 91 91 ILE CB C 13 35.742 0.040 . 1 . . . . . 228 ILE CB . 50737 1 306 . 1 . 1 91 91 ILE N N 15 123.324 0.040 . 1 . . . . . 228 ILE N . 50737 1 307 . 1 . 1 92 92 LEU H H 1 8.050 0.002 . 1 . . . . . 229 LEU H . 50737 1 308 . 1 . 1 92 92 LEU CA C 13 52.410 0.000 . 1 . . . . . 229 LEU CA . 50737 1 309 . 1 . 1 92 92 LEU CB C 13 39.063 0.000 . 1 . . . . . 229 LEU CB . 50737 1 310 . 1 . 1 92 92 LEU N N 15 126.540 0.053 . 1 . . . . . 229 LEU N . 50737 1 311 . 1 . 1 93 93 GLY H H 1 8.158 0.004 . 1 . . . . . 230 GLY H . 50737 1 312 . 1 . 1 93 93 GLY C C 13 171.752 0.027 . 1 . . . . . 230 GLY C . 50737 1 313 . 1 . 1 93 93 GLY CA C 13 42.231 0.038 . 1 . . . . . 230 GLY CA . 50737 1 314 . 1 . 1 93 93 GLY N N 15 110.744 0.039 . 1 . . . . . 230 GLY N . 50737 1 315 . 1 . 1 94 94 GLY H H 1 7.983 0.002 . 1 . . . . . 231 GLY H . 50737 1 316 . 1 . 1 94 94 GLY CA C 13 42.258 0.000 . 1 . . . . . 231 GLY CA . 50737 1 317 . 1 . 1 94 94 GLY N N 15 109.230 0.031 . 1 . . . . . 231 GLY N . 50737 1 318 . 1 . 1 95 95 SER H H 1 8.050 0.006 . 1 . . . . . 232 SER H . 50737 1 319 . 1 . 1 95 95 SER CA C 13 55.358 0.000 . 1 . . . . . 232 SER CA . 50737 1 320 . 1 . 1 95 95 SER CB C 13 61.061 0.000 . 1 . . . . . 232 SER CB . 50737 1 321 . 1 . 1 95 95 SER N N 15 116.197 0.027 . 1 . . . . . 232 SER N . 50737 1 322 . 1 . 1 97 97 SER CA C 13 55.609 0.004 . 1 . . . . . 234 SER CA . 50737 1 323 . 1 . 1 97 97 SER CB C 13 60.802 0.022 . 1 . . . . . 234 SER CB . 50737 1 324 . 1 . 1 98 98 GLU H H 1 8.299 0.043 . 1 . . . . . 235 GLU H . 50737 1 325 . 1 . 1 98 98 GLU CA C 13 54.031 0.000 . 1 . . . . . 235 GLU CA . 50737 1 326 . 1 . 1 98 98 GLU CB C 13 27.123 0.000 . 1 . . . . . 235 GLU CB . 50737 1 327 . 1 . 1 98 98 GLU N N 15 123.632 0.073 . 1 . . . . . 235 GLU N . 50737 1 328 . 1 . 1 99 99 GLY H H 1 8.098 0.009 . 1 . . . . . 236 GLY H . 50737 1 329 . 1 . 1 99 99 GLY C C 13 171.252 0.030 . 1 . . . . . 236 GLY C . 50737 1 330 . 1 . 1 99 99 GLY CA C 13 42.432 0.019 . 1 . . . . . 236 GLY CA . 50737 1 331 . 1 . 1 99 99 GLY N N 15 110.124 0.038 . 1 . . . . . 236 GLY N . 50737 1 332 . 1 . 1 100 100 LEU H H 1 7.744 0.022 . 1 . . . . . 237 LEU H . 50737 1 333 . 1 . 1 100 100 LEU C C 13 174.622 0.000 . 1 . . . . . 237 LEU C . 50737 1 334 . 1 . 1 100 100 LEU CA C 13 52.199 0.000 . 1 . . . . . 237 LEU CA . 50737 1 335 . 1 . 1 100 100 LEU CB C 13 39.292 0.000 . 1 . . . . . 237 LEU CB . 50737 1 336 . 1 . 1 100 100 LEU N N 15 122.003 0.039 . 1 . . . . . 237 LEU N . 50737 1 337 . 1 . 1 103 103 ILE CA C 13 58.173 0.022 . 1 . . . . . 240 ILE CA . 50737 1 338 . 1 . 1 103 103 ILE CB C 13 35.858 0.000 . 1 . . . . . 240 ILE CB . 50737 1 339 . 1 . 1 104 104 ALA H H 1 8.187 0.005 . 1 . . . . . 241 ALA H . 50737 1 340 . 1 . 1 104 104 ALA C C 13 174.651 0.006 . 1 . . . . . 241 ALA C . 50737 1 341 . 1 . 1 104 104 ALA CA C 13 49.764 0.090 . 1 . . . . . 241 ALA CA . 50737 1 342 . 1 . 1 104 104 ALA CB C 13 16.211 0.085 . 1 . . . . . 241 ALA CB . 50737 1 343 . 1 . 1 104 104 ALA N N 15 129.182 0.036 . 1 . . . . . 241 ALA N . 50737 1 344 . 1 . 1 105 105 SER H H 1 8.033 0.008 . 1 . . . . . 242 SER H . 50737 1 345 . 1 . 1 105 105 SER CA C 13 55.395 0.050 . 1 . . . . . 242 SER CA . 50737 1 346 . 1 . 1 105 105 SER CB C 13 61.113 0.064 . 1 . . . . . 242 SER CB . 50737 1 347 . 1 . 1 105 105 SER N N 15 116.201 0.029 . 1 . . . . . 242 SER N . 50737 1 348 . 1 . 1 106 106 GLY H H 1 7.939 0.005 . 1 . . . . . 243 GLY H . 50737 1 349 . 1 . 1 106 106 GLY C C 13 168.541 0.000 . 1 . . . . . 243 GLY C . 50737 1 350 . 1 . 1 106 106 GLY CA C 13 41.664 0.000 . 1 . . . . . 243 GLY CA . 50737 1 351 . 1 . 1 106 106 GLY N N 15 111.219 0.032 . 1 . . . . . 243 GLY N . 50737 1 352 . 1 . 1 109 109 PRO CA C 13 60.825 0.000 . 1 . . . . . 246 PRO CA . 50737 1 353 . 1 . 1 109 109 PRO CB C 13 29.150 0.000 . 1 . . . . . 246 PRO CB . 50737 1 354 . 1 . 1 110 110 GLY H H 1 8.305 0.005 . 1 . . . . . 247 GLY H . 50737 1 355 . 1 . 1 110 110 GLY C C 13 171.347 0.013 . 1 . . . . . 247 GLY C . 50737 1 356 . 1 . 1 110 110 GLY CA C 13 42.336 0.019 . 1 . . . . . 247 GLY CA . 50737 1 357 . 1 . 1 110 110 GLY N N 15 110.370 0.031 . 1 . . . . . 247 GLY N . 50737 1 358 . 1 . 1 111 111 GLN H H 1 7.909 0.153 . 1 . . . . . 248 GLN H . 50737 1 359 . 1 . 1 111 111 GLN CA C 13 52.986 0.092 . 1 . . . . . 248 GLN CA . 50737 1 360 . 1 . 1 111 111 GLN CB C 13 26.517 0.044 . 1 . . . . . 248 GLN CB . 50737 1 361 . 1 . 1 111 111 GLN N N 15 121.940 0.914 . 1 . . . . . 248 GLN N . 50737 1 362 . 1 . 1 112 112 GLN H H 1 8.270 0.004 . 1 . . . . . 249 GLN H . 50737 1 363 . 1 . 1 112 112 GLN CA C 13 52.903 0.000 . 1 . . . . . 249 GLN CA . 50737 1 364 . 1 . 1 112 112 GLN CB C 13 26.290 0.000 . 1 . . . . . 249 GLN CB . 50737 1 365 . 1 . 1 112 112 GLN N N 15 122.373 0.078 . 1 . . . . . 249 GLN N . 50737 1 366 . 1 . 1 113 113 GLN CA C 13 52.999 0.000 . 1 . . . . . 250 GLN CA . 50737 1 367 . 1 . 1 113 113 GLN CB C 13 26.523 0.000 . 1 . . . . . 250 GLN CB . 50737 1 368 . 1 . 1 114 114 ASN H H 1 8.252 0.002 . 1 . . . . . 251 ASN H . 50737 1 369 . 1 . 1 114 114 ASN CA C 13 50.467 0.038 . 1 . . . . . 251 ASN CA . 50737 1 370 . 1 . 1 114 114 ASN CB C 13 35.832 0.127 . 1 . . . . . 251 ASN CB . 50737 1 371 . 1 . 1 114 114 ASN N N 15 120.561 0.029 . 1 . . . . . 251 ASN N . 50737 1 372 . 1 . 1 115 115 GLY H H 1 8.112 0.003 . 1 . . . . . 252 GLY H . 50737 1 373 . 1 . 1 115 115 GLY CA C 13 42.262 0.022 . 1 . . . . . 252 GLY CA . 50737 1 374 . 1 . 1 115 115 GLY N N 15 109.869 0.061 . 1 . . . . . 252 GLY N . 50737 1 375 . 1 . 1 116 116 PHE H H 1 7.882 0.006 . 1 . . . . . 253 PHE H . 50737 1 376 . 1 . 1 116 116 PHE C C 13 173.399 0.014 . 1 . . . . . 253 PHE C . 50737 1 377 . 1 . 1 116 116 PHE CA C 13 54.721 0.000 . 1 . . . . . 253 PHE CA . 50737 1 378 . 1 . 1 116 116 PHE CB C 13 36.477 0.000 . 1 . . . . . 253 PHE CB . 50737 1 379 . 1 . 1 116 116 PHE N N 15 120.841 0.035 . 1 . . . . . 253 PHE N . 50737 1 380 . 1 . 1 117 117 THR H H 1 7.944 0.008 . 1 . . . . . 254 THR H . 50737 1 381 . 1 . 1 117 117 THR C C 13 171.905 0.003 . 1 . . . . . 254 THR C . 50737 1 382 . 1 . 1 117 117 THR CA C 13 58.800 0.066 . 1 . . . . . 254 THR CA . 50737 1 383 . 1 . 1 117 117 THR CB C 13 66.807 0.077 . 1 . . . . . 254 THR CB . 50737 1 384 . 1 . 1 117 117 THR N N 15 116.808 0.066 . 1 . . . . . 254 THR N . 50737 1 385 . 1 . 1 118 118 GLY H H 1 7.472 0.011 . 1 . . . . . 255 GLY H . 50737 1 386 . 1 . 1 118 118 GLY C C 13 170.919 0.081 . 1 . . . . . 255 GLY C . 50737 1 387 . 1 . 1 118 118 GLY CA C 13 42.272 0.042 . 1 . . . . . 255 GLY CA . 50737 1 388 . 1 . 1 118 118 GLY N N 15 111.266 0.031 . 1 . . . . . 255 GLY N . 50737 1 389 . 1 . 1 119 119 GLN H H 1 7.889 0.007 . 1 . . . . . 256 GLN H . 50737 1 390 . 1 . 1 119 119 GLN CA C 13 50.644 0.000 . 1 . . . . . 256 GLN CA . 50737 1 391 . 1 . 1 119 119 GLN CB C 13 25.886 0.000 . 1 . . . . . 256 GLN CB . 50737 1 392 . 1 . 1 119 119 GLN N N 15 121.180 0.087 . 1 . . . . . 256 GLN N . 50737 1 393 . 1 . 1 120 120 PRO CA C 13 60.101 0.000 . 1 . . . . . 257 PRO CA . 50737 1 394 . 1 . 1 120 120 PRO CB C 13 29.140 0.000 . 1 . . . . . 257 PRO CB . 50737 1 395 . 1 . 1 121 121 ALA H H 1 8.227 0.003 . 1 . . . . . 258 ALA H . 50737 1 396 . 1 . 1 121 121 ALA C C 13 174.984 0.038 . 1 . . . . . 258 ALA C . 50737 1 397 . 1 . 1 121 121 ALA CA C 13 49.813 0.012 . 1 . . . . . 258 ALA CA . 50737 1 398 . 1 . 1 121 121 ALA CB C 13 16.062 0.048 . 1 . . . . . 258 ALA CB . 50737 1 399 . 1 . 1 121 121 ALA N N 15 125.121 0.093 . 1 . . . . . 258 ALA N . 50737 1 400 . 1 . 1 122 122 THR H H 1 7.705 0.001 . 1 . . . . . 259 THR H . 50737 1 401 . 1 . 1 122 122 THR C C 13 171.050 0.016 . 1 . . . . . 259 THR C . 50737 1 402 . 1 . 1 122 122 THR CA C 13 58.721 0.009 . 1 . . . . . 259 THR CA . 50737 1 403 . 1 . 1 122 122 THR CB C 13 67.132 0.038 . 1 . . . . . 259 THR CB . 50737 1 404 . 1 . 1 122 122 THR N N 15 113.025 0.069 . 1 . . . . . 259 THR N . 50737 1 405 . 1 . 1 123 123 TYR H H 1 7.839 0.016 . 1 . . . . . 260 TYR H . 50737 1 406 . 1 . 1 123 123 TYR C C 13 172.238 0.002 . 1 . . . . . 260 TYR C . 50737 1 407 . 1 . 1 123 123 TYR CA C 13 54.810 0.025 . 1 . . . . . 260 TYR CA . 50737 1 408 . 1 . 1 123 123 TYR CB C 13 36.056 0.065 . 1 . . . . . 260 TYR CB . 50737 1 409 . 1 . 1 123 123 TYR N N 15 123.163 0.051 . 1 . . . . . 260 TYR N . 50737 1 410 . 1 . 1 124 124 HIS H H 1 7.850 0.017 . 1 . . . . . 261 HIS H . 50737 1 411 . 1 . 1 124 124 HIS CA C 13 52.681 0.000 . 1 . . . . . 261 HIS CA . 50737 1 412 . 1 . 1 124 124 HIS CB C 13 27.903 0.000 . 1 . . . . . 261 HIS CB . 50737 1 413 . 1 . 1 124 124 HIS N N 15 122.729 0.077 . 1 . . . . . 261 HIS N . 50737 1 414 . 1 . 1 126 126 ASN CA C 13 52.170 0.000 . 1 . . . . . 263 ASN CA . 50737 1 415 . 1 . 1 126 126 ASN CB C 13 39.483 0.000 . 1 . . . . . 263 ASN CB . 50737 1 416 . 1 . 1 127 127 SER H H 1 8.113 0.002 . 1 . . . . . 264 SER H . 50737 1 417 . 1 . 1 127 127 SER CA C 13 55.544 0.108 . 1 . . . . . 264 SER CA . 50737 1 418 . 1 . 1 127 127 SER CB C 13 60.862 0.001 . 1 . . . . . 264 SER CB . 50737 1 419 . 1 . 1 127 127 SER N N 15 117.237 0.031 . 1 . . . . . 264 SER N . 50737 1 420 . 1 . 1 128 128 THR H H 1 8.022 0.008 . 1 . . . . . 265 THR H . 50737 1 421 . 1 . 1 128 128 THR CA C 13 58.648 0.000 . 1 . . . . . 265 THR CA . 50737 1 422 . 1 . 1 128 128 THR CB C 13 66.752 0.000 . 1 . . . . . 265 THR CB . 50737 1 423 . 1 . 1 128 128 THR N N 15 116.194 0.022 . 1 . . . . . 265 THR N . 50737 1 424 . 1 . 1 130 130 THR H H 1 7.868 0.004 . 1 . . . . . 267 THR H . 50737 1 425 . 1 . 1 130 130 THR C C 13 171.101 0.015 . 1 . . . . . 267 THR C . 50737 1 426 . 1 . 1 130 130 THR CA C 13 58.956 0.019 . 1 . . . . . 267 THR CA . 50737 1 427 . 1 . 1 130 130 THR CB C 13 66.922 0.020 . 1 . . . . . 267 THR CB . 50737 1 428 . 1 . 1 130 130 THR N N 15 117.645 0.073 . 1 . . . . . 267 THR N . 50737 1 429 . 1 . 1 131 131 TRP H H 1 8.134 0.002 . 1 . . . . . 268 TRP H . 50737 1 430 . 1 . 1 131 131 TRP C C 13 173.560 0.022 . 1 . . . . . 268 TRP C . 50737 1 431 . 1 . 1 131 131 TRP CA C 13 54.734 0.008 . 1 . . . . . 268 TRP CA . 50737 1 432 . 1 . 1 131 131 TRP CB C 13 26.807 0.031 . 1 . . . . . 268 TRP CB . 50737 1 433 . 1 . 1 131 131 TRP N N 15 125.626 0.010 . 1 . . . . . 268 TRP N . 50737 1 434 . 1 . 1 132 132 THR H H 1 7.760 0.002 . 1 . . . . . 269 THR H . 50737 1 435 . 1 . 1 132 132 THR C C 13 171.603 0.008 . 1 . . . . . 269 THR C . 50737 1 436 . 1 . 1 132 132 THR CA C 13 58.636 0.008 . 1 . . . . . 269 THR CA . 50737 1 437 . 1 . 1 132 132 THR CB C 13 66.972 0.037 . 1 . . . . . 269 THR CB . 50737 1 438 . 1 . 1 132 132 THR N N 15 117.459 0.023 . 1 . . . . . 269 THR N . 50737 1 439 . 1 . 1 133 133 GLY H H 1 6.793 0.002 . 1 . . . . . 270 GLY H . 50737 1 440 . 1 . 1 133 133 GLY C C 13 170.131 0.010 . 1 . . . . . 270 GLY C . 50737 1 441 . 1 . 1 133 133 GLY CA C 13 42.256 0.000 . 1 . . . . . 270 GLY CA . 50737 1 442 . 1 . 1 133 133 GLY N N 15 110.848 0.019 . 1 . . . . . 270 GLY N . 50737 1 443 . 1 . 1 134 134 SER H H 1 7.493 0.002 . 1 . . . . . 271 SER H . 50737 1 444 . 1 . 1 134 134 SER C C 13 175.768 0.000 . 1 . . . . . 271 SER C . 50737 1 445 . 1 . 1 134 134 SER CA C 13 57.056 0.000 . 1 . . . . . 271 SER CA . 50737 1 446 . 1 . 1 134 134 SER CB C 13 61.885 0.000 . 1 . . . . . 271 SER CB . 50737 1 447 . 1 . 1 134 134 SER N N 15 121.476 0.019 . 1 . . . . . 271 SER N . 50737 1 stop_ save_