data_27706 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27706 _Entry.Title ; EZH2 SANT1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-28 _Entry.Accession_date 2018-11-28 _Entry.Last_release_date 2018-11-28 _Entry.Original_release_date 2018-11-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Tyler Weaver . M. . . 27706 2 Catherine Musselman . A. . . 27706 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27706 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 27706 '15N chemical shifts' 84 27706 '1H chemical shifts' 84 27706 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 . . 2019-02-14 2018-11-28 update BMRB 'update entry citation' 27706 1 . . 2018-12-19 2018-11-28 original author 'original release' 27706 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27706 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30700785 _Citation.Full_citation . _Citation.Title ; The EZH2 SANT1 domains is a histone reader domain providing sensitivity to the modification state of the H4 tail ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 987 _Citation.Page_last 987 _Citation.Year 2019 _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 Tyler Weaver T. M. . . 27706 1 2 Jiachen Liu J. . . . 27706 1 3 Katelyn Connelly K. E. . . 27706 1 4 Chris Coble C. . . . 27706 1 5 Katayoun Varzavand K. . . . 27706 1 6 Emily Dykhuizen E. C. . . 27706 1 7 Catherine Musselman C. A. . . 27706 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27706 _Assembly.ID 1 _Assembly.Name 'EZH2 SANT1' _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 'EZH2 SANT1' 1 $EZH2_SANT1 A . yes native no no . . . 27706 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EZH2_SANT1 _Entity.Sf_category entity _Entity.Sf_framecode EZH2_SANT1 _Entity.Entry_ID 27706 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EZH2_SANT1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPQDGTFIEELIKNYDGKVH GDRECGFINDEIFVELVNAL GQYNDDDDDDDGDDPEEREE KQKDLEDHRDDKESRPPRKF PSDKIFEAISSMFPDKGTAE ELKEKYKELTEQQ ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 139 GLY . 27706 1 2 140 PRO . 27706 1 3 141 GLN . 27706 1 4 142 ASP . 27706 1 5 143 GLY . 27706 1 6 144 THR . 27706 1 7 145 PHE . 27706 1 8 146 ILE . 27706 1 9 147 GLU . 27706 1 10 148 GLU . 27706 1 11 149 LEU . 27706 1 12 150 ILE . 27706 1 13 151 LYS . 27706 1 14 152 ASN . 27706 1 15 153 TYR . 27706 1 16 154 ASP . 27706 1 17 155 GLY . 27706 1 18 156 LYS . 27706 1 19 157 VAL . 27706 1 20 158 HIS . 27706 1 21 159 GLY . 27706 1 22 160 ASP . 27706 1 23 161 ARG . 27706 1 24 162 GLU . 27706 1 25 163 CYS . 27706 1 26 164 GLY . 27706 1 27 165 PHE . 27706 1 28 166 ILE . 27706 1 29 167 ASN . 27706 1 30 168 ASP . 27706 1 31 169 GLU . 27706 1 32 170 ILE . 27706 1 33 171 PHE . 27706 1 34 172 VAL . 27706 1 35 173 GLU . 27706 1 36 174 LEU . 27706 1 37 175 VAL . 27706 1 38 176 ASN . 27706 1 39 177 ALA . 27706 1 40 178 LEU . 27706 1 41 179 GLY . 27706 1 42 180 GLN . 27706 1 43 181 TYR . 27706 1 44 182 ASN . 27706 1 45 183 ASP . 27706 1 46 184 ASP . 27706 1 47 185 ASP . 27706 1 48 186 ASP . 27706 1 49 187 ASP . 27706 1 50 188 ASP . 27706 1 51 189 ASP . 27706 1 52 190 GLY . 27706 1 53 191 ASP . 27706 1 54 192 ASP . 27706 1 55 193 PRO . 27706 1 56 194 GLU . 27706 1 57 195 GLU . 27706 1 58 196 ARG . 27706 1 59 197 GLU . 27706 1 60 198 GLU . 27706 1 61 199 LYS . 27706 1 62 200 GLN . 27706 1 63 201 LYS . 27706 1 64 202 ASP . 27706 1 65 203 LEU . 27706 1 66 204 GLU . 27706 1 67 205 ASP . 27706 1 68 206 HIS . 27706 1 69 207 ARG . 27706 1 70 208 ASP . 27706 1 71 209 ASP . 27706 1 72 210 LYS . 27706 1 73 211 GLU . 27706 1 74 212 SER . 27706 1 75 213 ARG . 27706 1 76 214 PRO . 27706 1 77 215 PRO . 27706 1 78 216 ARG . 27706 1 79 217 LYS . 27706 1 80 218 PHE . 27706 1 81 219 PRO . 27706 1 82 220 SER . 27706 1 83 221 ASP . 27706 1 84 222 LYS . 27706 1 85 223 ILE . 27706 1 86 224 PHE . 27706 1 87 225 GLU . 27706 1 88 226 ALA . 27706 1 89 227 ILE . 27706 1 90 228 SER . 27706 1 91 229 SER . 27706 1 92 230 MET . 27706 1 93 231 PHE . 27706 1 94 232 PRO . 27706 1 95 233 ASP . 27706 1 96 234 LYS . 27706 1 97 235 GLY . 27706 1 98 236 THR . 27706 1 99 237 ALA . 27706 1 100 238 GLU . 27706 1 101 239 GLU . 27706 1 102 240 LEU . 27706 1 103 241 LYS . 27706 1 104 242 GLU . 27706 1 105 243 LYS . 27706 1 106 244 TYR . 27706 1 107 245 LYS . 27706 1 108 246 GLU . 27706 1 109 247 LEU . 27706 1 110 248 THR . 27706 1 111 249 GLU . 27706 1 112 250 GLN . 27706 1 113 251 GLN . 27706 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 27706 1 . PRO 2 2 27706 1 . GLN 3 3 27706 1 . ASP 4 4 27706 1 . GLY 5 5 27706 1 . THR 6 6 27706 1 . PHE 7 7 27706 1 . ILE 8 8 27706 1 . GLU 9 9 27706 1 . GLU 10 10 27706 1 . LEU 11 11 27706 1 . ILE 12 12 27706 1 . LYS 13 13 27706 1 . ASN 14 14 27706 1 . TYR 15 15 27706 1 . ASP 16 16 27706 1 . GLY 17 17 27706 1 . LYS 18 18 27706 1 . VAL 19 19 27706 1 . HIS 20 20 27706 1 . GLY 21 21 27706 1 . ASP 22 22 27706 1 . ARG 23 23 27706 1 . GLU 24 24 27706 1 . CYS 25 25 27706 1 . GLY 26 26 27706 1 . PHE 27 27 27706 1 . ILE 28 28 27706 1 . ASN 29 29 27706 1 . ASP 30 30 27706 1 . GLU 31 31 27706 1 . ILE 32 32 27706 1 . PHE 33 33 27706 1 . VAL 34 34 27706 1 . GLU 35 35 27706 1 . LEU 36 36 27706 1 . VAL 37 37 27706 1 . ASN 38 38 27706 1 . ALA 39 39 27706 1 . LEU 40 40 27706 1 . GLY 41 41 27706 1 . GLN 42 42 27706 1 . TYR 43 43 27706 1 . ASN 44 44 27706 1 . ASP 45 45 27706 1 . ASP 46 46 27706 1 . ASP 47 47 27706 1 . ASP 48 48 27706 1 . ASP 49 49 27706 1 . ASP 50 50 27706 1 . ASP 51 51 27706 1 . GLY 52 52 27706 1 . ASP 53 53 27706 1 . ASP 54 54 27706 1 . PRO 55 55 27706 1 . GLU 56 56 27706 1 . GLU 57 57 27706 1 . ARG 58 58 27706 1 . GLU 59 59 27706 1 . GLU 60 60 27706 1 . LYS 61 61 27706 1 . GLN 62 62 27706 1 . LYS 63 63 27706 1 . ASP 64 64 27706 1 . LEU 65 65 27706 1 . GLU 66 66 27706 1 . ASP 67 67 27706 1 . HIS 68 68 27706 1 . ARG 69 69 27706 1 . ASP 70 70 27706 1 . ASP 71 71 27706 1 . LYS 72 72 27706 1 . GLU 73 73 27706 1 . SER 74 74 27706 1 . ARG 75 75 27706 1 . PRO 76 76 27706 1 . PRO 77 77 27706 1 . ARG 78 78 27706 1 . LYS 79 79 27706 1 . PHE 80 80 27706 1 . PRO 81 81 27706 1 . SER 82 82 27706 1 . ASP 83 83 27706 1 . LYS 84 84 27706 1 . ILE 85 85 27706 1 . PHE 86 86 27706 1 . GLU 87 87 27706 1 . ALA 88 88 27706 1 . ILE 89 89 27706 1 . SER 90 90 27706 1 . SER 91 91 27706 1 . MET 92 92 27706 1 . PHE 93 93 27706 1 . PRO 94 94 27706 1 . ASP 95 95 27706 1 . LYS 96 96 27706 1 . GLY 97 97 27706 1 . THR 98 98 27706 1 . ALA 99 99 27706 1 . GLU 100 100 27706 1 . GLU 101 101 27706 1 . LEU 102 102 27706 1 . LYS 103 103 27706 1 . GLU 104 104 27706 1 . LYS 105 105 27706 1 . TYR 106 106 27706 1 . LYS 107 107 27706 1 . GLU 108 108 27706 1 . LEU 109 109 27706 1 . THR 110 110 27706 1 . GLU 111 111 27706 1 . GLN 112 112 27706 1 . GLN 113 113 27706 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 27706 _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 $EZH2_SANT1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27706 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 27706 _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 $EZH2_SANT1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pDEST15 . . . 27706 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27706 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'EZH2 SANT1' '[U-100% 13C; U-100% 15N]' . . 1 $EZH2_SANT1 . . 700 . . mM . . . . 27706 1 2 NaCL 'natural abundance' . . . . . . 150 . . mM . . . . 27706 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27706 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'EZH2 SANT1' '[U-100% 13C; U-100% 15N]' . . 1 $EZH2_SANT1 . . 715 . . uM . . . . 27706 2 2 NaCL 'natural abundance' . . . . . . 150 . . mM . . . . 27706 2 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 27706 _Sample_condition_list.ID 1 _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' 150 . mM 27706 1 pH 6.5 . pH 27706 1 pressure 1 . atm 27706 1 temperature 293 . K 27706 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27706 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27706 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27706 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27706 _Software.ID 2 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27706 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27706 2 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 27706 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27706 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27706 _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 Varian INOVA . 600 . . . 27706 1 2 spectrometer_2 Bruker Avance . 500 . . . 27706 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 27706 _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 . . . . . . . . . . . . . . . . . . . . . 27706 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27706 1 3 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27706 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27706 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27706 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 27706 _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 water 'methyl carbons' . . . . ppm 46.005 . indirect 1 . . . . . 27706 1 H 1 water protons . . . . ppm 4.777 . indirect 1 . . . . . 27706 1 N 15 water nitrogen . . . . ppm 116.993 . indirect 1 . . . . . 27706 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 27706 _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' . . . 27706 1 2 '3D HNCACB' . . . 27706 1 3 '3D HN(COCA)CB' . . . 27706 1 4 '3D HNCA' . . . 27706 1 5 '2D 1H-15N HSQC' . . . 27706 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.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 3 3 GLN H H 1 8.701 . . 1 . . . . . 141 GLN H . 27706 1 2 . 1 1 3 3 GLN C C 13 175.876 . . 1 . . . . . 141 GLN C . 27706 1 3 . 1 1 3 3 GLN CA C 13 56.082 0.015 . 1 . . . . . 141 GLN CA . 27706 1 4 . 1 1 3 3 GLN CB C 13 28.924 0.005 . 1 . . . . . 141 GLN CB . 27706 1 5 . 1 1 3 3 GLN N N 15 118.906 0.008 . 1 . . . . . 141 GLN N . 27706 1 6 . 1 1 4 4 ASP H H 1 8.068 0.002 . 1 . . . . . 142 ASP H . 27706 1 7 . 1 1 4 4 ASP C C 13 176.848 . . 1 . . . . . 142 ASP C . 27706 1 8 . 1 1 4 4 ASP CA C 13 54.829 0.047 . 1 . . . . . 142 ASP CA . 27706 1 9 . 1 1 4 4 ASP CB C 13 41.446 0.020 . 1 . . . . . 142 ASP CB . 27706 1 10 . 1 1 4 4 ASP N N 15 120.654 0.003 . 1 . . . . . 142 ASP N . 27706 1 11 . 1 1 5 5 GLY H H 1 8.475 0.002 . 1 . . . . . 143 GLY H . 27706 1 12 . 1 1 5 5 GLY C C 13 175.095 . . 1 . . . . . 143 GLY C . 27706 1 13 . 1 1 5 5 GLY CA C 13 46.204 0.054 . 1 . . . . . 143 GLY CA . 27706 1 14 . 1 1 5 5 GLY N N 15 109.172 0.001 . 1 . . . . . 143 GLY N . 27706 1 15 . 1 1 6 6 THR H H 1 8.094 0.001 . 1 . . . . . 144 THR H . 27706 1 16 . 1 1 6 6 THR C C 13 175.395 . . 1 . . . . . 144 THR C . 27706 1 17 . 1 1 6 6 THR CA C 13 63.328 0.042 . 1 . . . . . 144 THR CA . 27706 1 18 . 1 1 6 6 THR CB C 13 69.724 0.063 . 1 . . . . . 144 THR CB . 27706 1 19 . 1 1 6 6 THR N N 15 113.720 . . 1 . . . . . 144 THR N . 27706 1 20 . 1 1 7 7 PHE H H 1 8.191 0.005 . 1 . . . . . 145 PHE H . 27706 1 21 . 1 1 7 7 PHE CA C 13 60.324 . . 1 . . . . . 145 PHE CA . 27706 1 22 . 1 1 7 7 PHE CB C 13 39.181 . . 1 . . . . . 145 PHE CB . 27706 1 23 . 1 1 7 7 PHE N N 15 122.158 0.027 . 1 . . . . . 145 PHE N . 27706 1 24 . 1 1 16 16 ASP C C 13 177.092 . . 1 . . . . . 154 ASP C . 27706 1 25 . 1 1 17 17 GLY N N 15 107.526 0.003 . 1 . . . . . 155 GLY N . 27706 1 26 . 1 1 17 17 GLY CA C 13 45.916 0.017 . 1 . . . . . 155 GLY CA . 27706 1 27 . 1 1 17 17 GLY H H 1 7.716 0.010 . 1 . . . . . 155 GLY H . 27706 1 28 . 1 1 17 17 GLY C C 13 174.451 . . 1 . . . . . 155 GLY C . 27706 1 29 . 1 1 18 18 LYS H H 1 7.900 0.004 . 1 . . . . . 156 LYS H . 27706 1 30 . 1 1 18 18 LYS CB C 13 33.238 0.060 . 1 . . . . . 156 LYS CB . 27706 1 31 . 1 1 18 18 LYS C C 13 176.684 0.000 . 1 . . . . . 156 LYS C . 27706 1 32 . 1 1 18 18 LYS CB C 13 33.238 0.060 . 1 . . . . . 156 LYS CB . 27706 1 33 . 1 1 18 18 LYS N N 15 119.717 0.004 . 1 . . . . . 156 LYS N . 27706 1 34 . 1 1 19 19 VAL H H 1 7.952 0.004 . 1 . . . . . 157 VAL H . 27706 1 35 . 1 1 19 19 VAL CA C 13 62.695 . . 1 . . . . . 157 VAL CA . 27706 1 36 . 1 1 19 19 VAL CB C 13 32.550 . . 1 . . . . . 157 VAL CB . 27706 1 37 . 1 1 19 19 VAL N N 15 118.660 0.001 . 1 . . . . . 157 VAL N . 27706 1 38 . 1 1 20 20 HIS C C 13 174.967 . . 1 . . . . . 158 HIS C . 27706 1 39 . 1 1 21 21 GLY H H 1 8.309 0.008 . 1 . . . . . 159 GLY H . 27706 1 40 . 1 1 21 21 GLY C C 13 173.633 . . 1 . . . . . 159 GLY C . 27706 1 41 . 1 1 21 21 GLY CA C 13 45.526 0.012 . 1 . . . . . 159 GLY CA . 27706 1 42 . 1 1 21 21 GLY N N 15 109.857 0.007 . 1 . . . . . 159 GLY N . 27706 1 43 . 1 1 22 22 ASP H H 1 8.327 0.001 . 1 . . . . . 160 ASP H . 27706 1 44 . 1 1 22 22 ASP CA C 13 54.500 . . 1 . . . . . 160 ASP CA . 27706 1 45 . 1 1 22 22 ASP CB C 13 41.309 . . 1 . . . . . 160 ASP CB . 27706 1 46 . 1 1 22 22 ASP N N 15 120.396 . . 1 . . . . . 160 ASP N . 27706 1 47 . 1 1 23 23 ARG C C 13 176.741 . . 1 . . . . . 161 ARG C . 27706 1 48 . 1 1 24 24 GLU H H 1 8.532 0.003 . 1 . . . . . 162 GLU H . 27706 1 49 . 1 1 24 24 GLU C C 13 176.613 . . 1 . . . . . 162 GLU C . 27706 1 50 . 1 1 24 24 GLU CA C 13 56.909 0.015 . 1 . . . . . 162 GLU CA . 27706 1 51 . 1 1 24 24 GLU CB C 13 30.235 0.058 . 1 . . . . . 162 GLU CB . 27706 1 52 . 1 1 24 24 GLU N N 15 122.207 0.013 . 1 . . . . . 162 GLU N . 27706 1 53 . 1 1 25 25 CYS H H 1 8.342 0.003 . 1 . . . . . 163 CYS H . 27706 1 54 . 1 1 25 25 CYS C C 13 174.994 . . 1 . . . . . 163 CYS C . 27706 1 55 . 1 1 25 25 CYS CA C 13 58.818 0.027 . 1 . . . . . 163 CYS CA . 27706 1 56 . 1 1 25 25 CYS CB C 13 28.228 0.010 . 1 . . . . . 163 CYS CB . 27706 1 57 . 1 1 25 25 CYS N N 15 118.942 0.013 . 1 . . . . . 163 CYS N . 27706 1 58 . 1 1 26 26 GLY H H 1 8.490 0.002 . 1 . . . . . 164 GLY H . 27706 1 59 . 1 1 26 26 GLY C C 13 173.253 . . 1 . . . . . 164 GLY C . 27706 1 60 . 1 1 26 26 GLY CA C 13 45.784 0.023 . 1 . . . . . 164 GLY CA . 27706 1 61 . 1 1 26 26 GLY N N 15 110.908 0.005 . 1 . . . . . 164 GLY N . 27706 1 62 . 1 1 27 27 PHE H H 1 7.917 0.002 . 1 . . . . . 165 PHE H . 27706 1 63 . 1 1 27 27 PHE C C 13 174.636 . . 1 . . . . . 165 PHE C . 27706 1 64 . 1 1 27 27 PHE CA C 13 57.676 0.013 . 1 . . . . . 165 PHE CA . 27706 1 65 . 1 1 27 27 PHE CB C 13 40.383 0.064 . 1 . . . . . 165 PHE CB . 27706 1 66 . 1 1 27 27 PHE N N 15 119.221 0.012 . 1 . . . . . 165 PHE N . 27706 1 67 . 1 1 28 28 ILE H H 1 7.426 0.008 . 1 . . . . . 166 ILE H . 27706 1 68 . 1 1 28 28 ILE C C 13 174.032 . . 1 . . . . . 166 ILE C . 27706 1 69 . 1 1 28 28 ILE CA C 13 60.267 0.075 . 1 . . . . . 166 ILE CA . 27706 1 70 . 1 1 28 28 ILE CB C 13 39.206 0.032 . 1 . . . . . 166 ILE CB . 27706 1 71 . 1 1 28 28 ILE N N 15 119.650 0.008 . 1 . . . . . 166 ILE N . 27706 1 72 . 1 1 29 29 ASN H H 1 7.627 0.006 . 1 . . . . . 167 ASN H . 27706 1 73 . 1 1 29 29 ASN C C 13 175.128 . . 1 . . . . . 167 ASN C . 27706 1 74 . 1 1 29 29 ASN CA C 13 52.541 0.005 . 1 . . . . . 167 ASN CA . 27706 1 75 . 1 1 29 29 ASN CB C 13 39.013 0.025 . 1 . . . . . 167 ASN CB . 27706 1 76 . 1 1 29 29 ASN N N 15 122.137 0.016 . 1 . . . . . 167 ASN N . 27706 1 77 . 1 1 30 30 ASP H H 1 8.555 0.006 . 1 . . . . . 168 ASP H . 27706 1 78 . 1 1 30 30 ASP C C 13 178.263 . . 1 . . . . . 168 ASP C . 27706 1 79 . 1 1 30 30 ASP CA C 13 58.130 . . 1 . . . . . 168 ASP CA . 27706 1 80 . 1 1 30 30 ASP CB C 13 40.513 . . 1 . . . . . 168 ASP CB . 27706 1 81 . 1 1 30 30 ASP N N 15 119.724 0.015 . 1 . . . . . 168 ASP N . 27706 1 82 . 1 1 31 31 GLU H H 1 8.162 0.002 . 1 . . . . . 169 GLU H . 27706 1 83 . 1 1 31 31 GLU C C 13 179.405 . . 1 . . . . . 169 GLU C . 27706 1 84 . 1 1 31 31 GLU CA C 13 58.918 0.108 . 1 . . . . . 169 GLU CA . 27706 1 85 . 1 1 31 31 GLU CB C 13 32.264 0.051 . 1 . . . . . 169 GLU CB . 27706 1 86 . 1 1 31 31 GLU N N 15 116.857 0.004 . 1 . . . . . 169 GLU N . 27706 1 87 . 1 1 32 32 ILE H H 1 7.578 0.002 . 1 . . . . . 170 ILE H . 27706 1 88 . 1 1 32 32 ILE C C 13 176.880 . . 1 . . . . . 170 ILE C . 27706 1 89 . 1 1 32 32 ILE CA C 13 64.118 0.013 . 1 . . . . . 170 ILE CA . 27706 1 90 . 1 1 32 32 ILE CB C 13 36.364 0.074 . 1 . . . . . 170 ILE CB . 27706 1 91 . 1 1 32 32 ILE N N 15 120.704 0.010 . 1 . . . . . 170 ILE N . 27706 1 92 . 1 1 33 33 PHE H H 1 6.630 0.003 . 1 . . . . . 171 PHE H . 27706 1 93 . 1 1 33 33 PHE CA C 13 62.360 0.041 . 1 . . . . . 171 PHE CA . 27706 1 94 . 1 1 33 33 PHE CB C 13 38.355 0.072 . 1 . . . . . 171 PHE CB . 27706 1 95 . 1 1 33 33 PHE N N 15 117.854 0.027 . 1 . . . . . 171 PHE N . 27706 1 96 . 1 1 34 34 VAL C C 13 178.143 . . 1 . . . . . 172 VAL C . 27706 1 97 . 1 1 35 35 GLU H H 1 8.446 0.003 . 1 . . . . . 173 GLU H . 27706 1 98 . 1 1 35 35 GLU C C 13 179.327 . . 1 . . . . . 173 GLU C . 27706 1 99 . 1 1 35 35 GLU CA C 13 59.503 0.008 . 1 . . . . . 173 GLU CA . 27706 1 100 . 1 1 35 35 GLU CB C 13 29.437 0.051 . 1 . . . . . 173 GLU CB . 27706 1 101 . 1 1 35 35 GLU N N 15 119.151 0.005 . 1 . . . . . 173 GLU N . 27706 1 102 . 1 1 36 36 LEU H H 1 8.746 0.001 . 1 . . . . . 174 LEU H . 27706 1 103 . 1 1 36 36 LEU C C 13 177.818 . . 1 . . . . . 174 LEU C . 27706 1 104 . 1 1 36 36 LEU CA C 13 58.056 0.026 . 1 . . . . . 174 LEU CA . 27706 1 105 . 1 1 36 36 LEU CB C 13 42.063 0.008 . 1 . . . . . 174 LEU CB . 27706 1 106 . 1 1 36 36 LEU N N 15 122.077 0.002 . 1 . . . . . 174 LEU N . 27706 1 107 . 1 1 37 37 VAL H H 1 7.907 0.003 . 1 . . . . . 175 VAL H . 27706 1 108 . 1 1 37 37 VAL C C 13 178.325 . . 1 . . . . . 175 VAL C . 27706 1 109 . 1 1 37 37 VAL CA C 13 66.539 0.024 . 1 . . . . . 175 VAL CA . 27706 1 110 . 1 1 37 37 VAL CB C 13 31.313 0.019 . 1 . . . . . 175 VAL CB . 27706 1 111 . 1 1 37 37 VAL N N 15 118.906 0.004 . 1 . . . . . 175 VAL N . 27706 1 112 . 1 1 38 38 ASN H H 1 8.002 0.002 . 1 . . . . . 176 ASN H . 27706 1 113 . 1 1 38 38 ASN C C 13 177.983 . . 1 . . . . . 176 ASN C . 27706 1 114 . 1 1 38 38 ASN CA C 13 55.617 0.020 . 1 . . . . . 176 ASN CA . 27706 1 115 . 1 1 38 38 ASN CB C 13 37.575 0.044 . 1 . . . . . 176 ASN CB . 27706 1 116 . 1 1 38 38 ASN N N 15 116.721 0.007 . 1 . . . . . 176 ASN N . 27706 1 117 . 1 1 39 39 ALA H H 1 8.402 0.004 . 1 . . . . . 177 ALA H . 27706 1 118 . 1 1 39 39 ALA C C 13 180.580 . . 1 . . . . . 177 ALA C . 27706 1 119 . 1 1 39 39 ALA CA C 13 54.820 0.061 . 1 . . . . . 177 ALA CA . 27706 1 120 . 1 1 39 39 ALA CB C 13 18.788 0.004 . 1 . . . . . 177 ALA CB . 27706 1 121 . 1 1 39 39 ALA N N 15 123.409 0.013 . 1 . . . . . 177 ALA N . 27706 1 122 . 1 1 40 40 LEU H H 1 8.219 0.003 . 1 . . . . . 178 LEU H . 27706 1 123 . 1 1 40 40 LEU C C 13 179.085 . . 1 . . . . . 178 LEU C . 27706 1 124 . 1 1 40 40 LEU CA C 13 57.024 0.015 . 1 . . . . . 178 LEU CA . 27706 1 125 . 1 1 40 40 LEU CB C 13 42.101 0.100 . 1 . . . . . 178 LEU CB . 27706 1 126 . 1 1 40 40 LEU N N 15 118.203 0.020 . 1 . . . . . 178 LEU N . 27706 1 127 . 1 1 41 41 GLY H H 1 8.067 0.002 . 1 . . . . . 179 GLY H . 27706 1 128 . 1 1 41 41 GLY C C 13 174.690 . . 1 . . . . . 179 GLY C . 27706 1 129 . 1 1 41 41 GLY CA C 13 46.364 0.029 . 1 . . . . . 179 GLY CA . 27706 1 130 . 1 1 41 41 GLY N N 15 106.372 0.008 . 1 . . . . . 179 GLY N . 27706 1 131 . 1 1 42 42 GLN H H 1 7.515 0.002 . 1 . . . . . 180 GLN H . 27706 1 132 . 1 1 42 42 GLN C C 13 176.242 . . 1 . . . . . 180 GLN C . 27706 1 133 . 1 1 42 42 GLN CA C 13 56.789 0.025 . 1 . . . . . 180 GLN CA . 27706 1 134 . 1 1 42 42 GLN CB C 13 28.937 0.043 . 1 . . . . . 180 GLN CB . 27706 1 135 . 1 1 42 42 GLN N N 15 118.297 0.008 . 1 . . . . . 180 GLN N . 27706 1 136 . 1 1 43 43 TYR H H 1 7.678 0.003 . 1 . . . . . 181 TYR H . 27706 1 137 . 1 1 43 43 TYR C C 13 175.494 . . 1 . . . . . 181 TYR C . 27706 1 138 . 1 1 43 43 TYR CA C 13 58.532 0.016 . 1 . . . . . 181 TYR CA . 27706 1 139 . 1 1 43 43 TYR CB C 13 38.675 0.027 . 1 . . . . . 181 TYR CB . 27706 1 140 . 1 1 43 43 TYR N N 15 119.093 0.009 . 1 . . . . . 181 TYR N . 27706 1 141 . 1 1 44 44 ASN H H 1 8.037 0.003 . 1 . . . . . 182 ASN H . 27706 1 142 . 1 1 44 44 ASN C C 13 174.517 . . 1 . . . . . 182 ASN C . 27706 1 143 . 1 1 44 44 ASN CA C 13 53.389 0.014 . 1 . . . . . 182 ASN CA . 27706 1 144 . 1 1 44 44 ASN CB C 13 39.915 0.044 . 1 . . . . . 182 ASN CB . 27706 1 145 . 1 1 44 44 ASN N N 15 119.585 0.010 . 1 . . . . . 182 ASN N . 27706 1 146 . 1 1 45 45 ASP H H 1 8.231 0.002 . 1 . . . . . 183 ASP H . 27706 1 147 . 1 1 45 45 ASP CA C 13 54.425 . . 1 . . . . . 183 ASP CA . 27706 1 148 . 1 1 45 45 ASP CB C 13 41.268 . . 1 . . . . . 183 ASP CB . 27706 1 149 . 1 1 45 45 ASP N N 15 121.596 0.002 . 1 . . . . . 183 ASP N . 27706 1 150 . 1 1 55 55 PRO CA C 13 64.029 . . 1 . . . . . 193 PRO CA . 27706 1 151 . 1 1 55 55 PRO CB C 13 32.251 . . 1 . . . . . 193 PRO CB . 27706 1 152 . 1 1 56 56 GLU H H 1 8.449 0.001 . 1 . . . . . 194 GLU H . 27706 1 153 . 1 1 56 56 GLU C C 13 177.120 . . 1 . . . . . 194 GLU C . 27706 1 154 . 1 1 56 56 GLU CA C 13 57.419 0.002 . 1 . . . . . 194 GLU CA . 27706 1 155 . 1 1 56 56 GLU CB C 13 29.840 0.002 . 1 . . . . . 194 GLU CB . 27706 1 156 . 1 1 56 56 GLU N N 15 119.447 0.014 . 1 . . . . . 194 GLU N . 27706 1 157 . 1 1 57 57 GLU H H 1 8.130 0.003 . 1 . . . . . 195 GLU H . 27706 1 158 . 1 1 57 57 GLU C C 13 176.723 . . 1 . . . . . 195 GLU C . 27706 1 159 . 1 1 57 57 GLU CA C 13 56.889 0.003 . 1 . . . . . 195 GLU CA . 27706 1 160 . 1 1 57 57 GLU CB C 13 29.998 0.005 . 1 . . . . . 195 GLU CB . 27706 1 161 . 1 1 57 57 GLU N N 15 120.932 . . 1 . . . . . 195 GLU N . 27706 1 162 . 1 1 58 58 ARG H H 1 8.138 0.002 . 1 . . . . . 196 ARG H . 27706 1 163 . 1 1 58 58 ARG C C 13 176.797 . . 1 . . . . . 196 ARG C . 27706 1 164 . 1 1 58 58 ARG CA C 13 56.807 0.009 . 1 . . . . . 196 ARG CA . 27706 1 165 . 1 1 58 58 ARG CB C 13 30.956 0.014 . 1 . . . . . 196 ARG CB . 27706 1 166 . 1 1 58 58 ARG N N 15 121.339 0.005 . 1 . . . . . 196 ARG N . 27706 1 167 . 1 1 59 59 GLU H H 1 8.362 0.004 . 1 . . . . . 197 GLU H . 27706 1 168 . 1 1 59 59 GLU C C 13 176.964 . . 1 . . . . . 197 GLU C . 27706 1 169 . 1 1 59 59 GLU CA C 13 57.158 . . 1 . . . . . 197 GLU CA . 27706 1 170 . 1 1 59 59 GLU CB C 13 30.213 0.015 . 1 . . . . . 197 GLU CB . 27706 1 171 . 1 1 59 59 GLU N N 15 121.426 0.006 . 1 . . . . . 197 GLU N . 27706 1 172 . 1 1 60 60 GLU H H 1 8.399 0.005 . 1 . . . . . 198 GLU H . 27706 1 173 . 1 1 60 60 GLU C C 13 176.914 . . 1 . . . . . 198 GLU C . 27706 1 174 . 1 1 60 60 GLU CA C 13 57.253 0.017 . 1 . . . . . 198 GLU CA . 27706 1 175 . 1 1 60 60 GLU CB C 13 30.037 0.017 . 1 . . . . . 198 GLU CB . 27706 1 176 . 1 1 60 60 GLU N N 15 121.747 0.005 . 1 . . . . . 198 GLU N . 27706 1 177 . 1 1 61 61 LYS H H 1 8.243 0.003 . 1 . . . . . 199 LYS H . 27706 1 178 . 1 1 61 61 LYS C C 13 176.977 . . 1 . . . . . 199 LYS C . 27706 1 179 . 1 1 61 61 LYS CA C 13 56.858 0.003 . 1 . . . . . 199 LYS CA . 27706 1 180 . 1 1 61 61 LYS CB C 13 32.980 0.005 . 1 . . . . . 199 LYS CB . 27706 1 181 . 1 1 61 61 LYS N N 15 121.746 0.003 . 1 . . . . . 199 LYS N . 27706 1 182 . 1 1 62 62 GLN H H 1 8.320 0.003 . 1 . . . . . 200 GLN H . 27706 1 183 . 1 1 62 62 GLN C C 13 176.423 . . 1 . . . . . 200 GLN C . 27706 1 184 . 1 1 62 62 GLN CA C 13 56.364 0.026 . 1 . . . . . 200 GLN CA . 27706 1 185 . 1 1 62 62 GLN CB C 13 29.123 0.004 . 1 . . . . . 200 GLN CB . 27706 1 186 . 1 1 62 62 GLN N N 15 120.864 0.001 . 1 . . . . . 200 GLN N . 27706 1 187 . 1 1 63 63 LYS H H 1 8.245 0.004 . 1 . . . . . 201 LYS H . 27706 1 188 . 1 1 63 63 LYS C C 13 176.479 . . 1 . . . . . 201 LYS C . 27706 1 189 . 1 1 63 63 LYS CA C 13 56.815 0.021 . 1 . . . . . 201 LYS CA . 27706 1 190 . 1 1 63 63 LYS CB C 13 33.039 0.008 . 1 . . . . . 201 LYS CB . 27706 1 191 . 1 1 63 63 LYS N N 15 122.222 0.011 . 1 . . . . . 201 LYS N . 27706 1 192 . 1 1 64 64 ASP H H 1 8.312 0.006 . 1 . . . . . 202 ASP H . 27706 1 193 . 1 1 64 64 ASP C C 13 176.434 . . 1 . . . . . 202 ASP C . 27706 1 194 . 1 1 64 64 ASP CA C 13 54.744 0.009 . 1 . . . . . 202 ASP CA . 27706 1 195 . 1 1 64 64 ASP CB C 13 41.089 0.015 . 1 . . . . . 202 ASP CB . 27706 1 196 . 1 1 64 64 ASP N N 15 120.664 0.001 . 1 . . . . . 202 ASP N . 27706 1 197 . 1 1 65 65 LEU H H 1 8.096 0.002 . 1 . . . . . 203 LEU H . 27706 1 198 . 1 1 65 65 LEU C C 13 177.826 . . 1 . . . . . 203 LEU C . 27706 1 199 . 1 1 65 65 LEU CA C 13 55.696 0.004 . 1 . . . . . 203 LEU CA . 27706 1 200 . 1 1 65 65 LEU CB C 13 42.285 0.022 . 1 . . . . . 203 LEU CB . 27706 1 201 . 1 1 65 65 LEU N N 15 121.815 0.008 . 1 . . . . . 203 LEU N . 27706 1 202 . 1 1 66 66 GLU H H 1 8.255 0.004 . 1 . . . . . 204 GLU H . 27706 1 203 . 1 1 66 66 GLU C C 13 176.151 . . 1 . . . . . 204 GLU C . 27706 1 204 . 1 1 66 66 GLU CA C 13 56.872 0.008 . 1 . . . . . 204 GLU CA . 27706 1 205 . 1 1 66 66 GLU CB C 13 30.113 0.001 . 1 . . . . . 204 GLU CB . 27706 1 206 . 1 1 66 66 GLU N N 15 120.431 0.086 . 1 . . . . . 204 GLU N . 27706 1 207 . 1 1 67 67 ASP H H 1 8.191 0.002 . 1 . . . . . 205 ASP H . 27706 1 208 . 1 1 67 67 ASP C C 13 176.079 . . 1 . . . . . 205 ASP C . 27706 1 209 . 1 1 67 67 ASP CA C 13 54.306 0.033 . 1 . . . . . 205 ASP CA . 27706 1 210 . 1 1 67 67 ASP CB C 13 41.230 0.007 . 1 . . . . . 205 ASP CB . 27706 1 211 . 1 1 67 67 ASP N N 15 120.467 0.002 . 1 . . . . . 205 ASP N . 27706 1 212 . 1 1 68 68 HIS H H 1 8.386 0.006 . 1 . . . . . 206 HIS H . 27706 1 213 . 1 1 68 68 HIS C C 13 174.670 . . 1 . . . . . 206 HIS C . 27706 1 214 . 1 1 68 68 HIS CA C 13 55.526 . . 1 . . . . . 206 HIS CA . 27706 1 215 . 1 1 68 68 HIS CB C 13 28.884 . . 1 . . . . . 206 HIS CB . 27706 1 216 . 1 1 68 68 HIS N N 15 119.296 0.002 . 1 . . . . . 206 HIS N . 27706 1 217 . 1 1 69 69 ARG H H 1 8.241 0.006 . 1 . . . . . 207 ARG H . 27706 1 218 . 1 1 69 69 ARG C C 13 176.199 . . 1 . . . . . 207 ARG C . 27706 1 219 . 1 1 69 69 ARG CA C 13 56.749 0.098 . 1 . . . . . 207 ARG CA . 27706 1 220 . 1 1 69 69 ARG CB C 13 30.915 0.031 . 1 . . . . . 207 ARG CB . 27706 1 221 . 1 1 69 69 ARG N N 15 122.019 0.014 . 1 . . . . . 207 ARG N . 27706 1 222 . 1 1 70 70 ASP H H 1 8.495 0.002 . 1 . . . . . 208 ASP H . 27706 1 223 . 1 1 70 70 ASP C C 13 175.950 . . 1 . . . . . 208 ASP C . 27706 1 224 . 1 1 70 70 ASP CA C 13 54.464 0.019 . 1 . . . . . 208 ASP CA . 27706 1 225 . 1 1 70 70 ASP CB C 13 41.326 0.023 . 1 . . . . . 208 ASP CB . 27706 1 226 . 1 1 70 70 ASP N N 15 120.970 0.002 . 1 . . . . . 208 ASP N . 27706 1 227 . 1 1 71 71 ASP H H 1 8.298 0.002 . 1 . . . . . 209 ASP H . 27706 1 228 . 1 1 71 71 ASP C C 13 176.527 . . 1 . . . . . 209 ASP C . 27706 1 229 . 1 1 71 71 ASP CA C 13 54.411 0.006 . 1 . . . . . 209 ASP CA . 27706 1 230 . 1 1 71 71 ASP CB C 13 41.378 0.049 . 1 . . . . . 209 ASP CB . 27706 1 231 . 1 1 71 71 ASP N N 15 121.124 0.002 . 1 . . . . . 209 ASP N . 27706 1 232 . 1 1 72 72 LYS H H 1 8.264 0.003 . 1 . . . . . 210 LYS H . 27706 1 233 . 1 1 72 72 LYS C C 13 176.947 . . 1 . . . . . 210 LYS C . 27706 1 234 . 1 1 72 72 LYS CA C 13 56.940 0.075 . 1 . . . . . 210 LYS CA . 27706 1 235 . 1 1 72 72 LYS CB C 13 32.835 0.018 . 1 . . . . . 210 LYS CB . 27706 1 236 . 1 1 72 72 LYS N N 15 120.862 0.009 . 1 . . . . . 210 LYS N . 27706 1 237 . 1 1 73 73 GLU H H 1 8.331 0.003 . 1 . . . . . 211 GLU H . 27706 1 238 . 1 1 73 73 GLU C C 13 176.476 . . 1 . . . . . 211 GLU C . 27706 1 239 . 1 1 73 73 GLU CA C 13 56.725 0.007 . 1 . . . . . 211 GLU CA . 27706 1 240 . 1 1 73 73 GLU CB C 13 30.221 0.021 . 1 . . . . . 211 GLU CB . 27706 1 241 . 1 1 73 73 GLU N N 15 120.549 0.008 . 1 . . . . . 211 GLU N . 27706 1 242 . 1 1 74 74 SER H H 1 8.237 0.002 . 1 . . . . . 212 SER H . 27706 1 243 . 1 1 74 74 SER C C 13 174.030 . . 1 . . . . . 212 SER C . 27706 1 244 . 1 1 74 74 SER CA C 13 58.316 0.016 . 1 . . . . . 212 SER CA . 27706 1 245 . 1 1 74 74 SER CB C 13 63.782 0.009 . 1 . . . . . 212 SER CB . 27706 1 246 . 1 1 74 74 SER N N 15 116.807 0.004 . 1 . . . . . 212 SER N . 27706 1 247 . 1 1 75 75 ARG H H 1 8.256 0.002 . 1 . . . . . 213 ARG H . 27706 1 248 . 1 1 75 75 ARG CA C 13 53.924 . . 1 . . . . . 213 ARG CA . 27706 1 249 . 1 1 75 75 ARG CB C 13 30.360 . . 1 . . . . . 213 ARG CB . 27706 1 250 . 1 1 75 75 ARG N N 15 123.941 0.015 . 1 . . . . . 213 ARG N . 27706 1 251 . 1 1 77 77 PRO C C 13 176.636 . . 1 . . . . . 215 PRO C . 27706 1 252 . 1 1 77 77 PRO CA C 13 62.794 0.006 . 1 . . . . . 215 PRO CA . 27706 1 253 . 1 1 77 77 PRO CB C 13 32.038 . . 1 . . . . . 215 PRO CB . 27706 1 254 . 1 1 78 78 ARG H H 1 8.416 0.001 . 1 . . . . . 216 ARG H . 27706 1 255 . 1 1 78 78 ARG C C 13 176.268 . . 1 . . . . . 216 ARG C . 27706 1 256 . 1 1 78 78 ARG CA C 13 56.109 0.011 . 1 . . . . . 216 ARG CA . 27706 1 257 . 1 1 78 78 ARG CB C 13 31.114 0.022 . 1 . . . . . 216 ARG CB . 27706 1 258 . 1 1 78 78 ARG N N 15 121.495 0.005 . 1 . . . . . 216 ARG N . 27706 1 259 . 1 1 79 79 LYS H H 1 8.424 0.002 . 1 . . . . . 217 LYS H . 27706 1 260 . 1 1 79 79 LYS C C 13 175.588 . . 1 . . . . . 217 LYS C . 27706 1 261 . 1 1 79 79 LYS CA C 13 56.029 0.010 . 1 . . . . . 217 LYS CA . 27706 1 262 . 1 1 79 79 LYS CB C 13 33.337 0.007 . 1 . . . . . 217 LYS CB . 27706 1 263 . 1 1 79 79 LYS N N 15 123.401 0.008 . 1 . . . . . 217 LYS N . 27706 1 264 . 1 1 80 80 PHE H H 1 8.623 0.003 . 1 . . . . . 218 PHE H . 27706 1 265 . 1 1 80 80 PHE CA C 13 56.851 . . 1 . . . . . 218 PHE CA . 27706 1 266 . 1 1 80 80 PHE CB C 13 40.699 . . 1 . . . . . 218 PHE CB . 27706 1 267 . 1 1 80 80 PHE N N 15 126.879 0.011 . 1 . . . . . 218 PHE N . 27706 1 268 . 1 1 81 81 PRO C C 13 174.810 . . 1 . . . . . 219 PRO C . 27706 1 269 . 1 1 81 81 PRO CA C 13 63.015 0.011 . 1 . . . . . 219 PRO CA . 27706 1 270 . 1 1 81 81 PRO CB C 13 31.381 . . 1 . . . . . 219 PRO CB . 27706 1 271 . 1 1 82 82 SER H H 1 8.106 0.008 . 1 . . . . . 220 SER H . 27706 1 272 . 1 1 82 82 SER C C 13 175.359 . . 1 . . . . . 220 SER C . 27706 1 273 . 1 1 82 82 SER CA C 13 58.040 0.022 . 1 . . . . . 220 SER CA . 27706 1 274 . 1 1 82 82 SER CB C 13 64.278 0.025 . 1 . . . . . 220 SER CB . 27706 1 275 . 1 1 82 82 SER N N 15 115.674 0.019 . 1 . . . . . 220 SER N . 27706 1 276 . 1 1 83 83 ASP H H 1 9.051 0.002 . 1 . . . . . 221 ASP H . 27706 1 277 . 1 1 83 83 ASP CA C 13 58.213 . . 1 . . . . . 221 ASP CA . 27706 1 278 . 1 1 83 83 ASP CB C 13 40.197 . . 1 . . . . . 221 ASP CB . 27706 1 279 . 1 1 83 83 ASP N N 15 124.263 0.002 . 1 . . . . . 221 ASP N . 27706 1 280 . 1 1 84 84 LYS C C 13 177.125 . . 1 . . . . . 222 LYS C . 27706 1 281 . 1 1 85 85 ILE H H 1 8.301 0.004 . 1 . . . . . 223 ILE H . 27706 1 282 . 1 1 85 85 ILE C C 13 175.618 . . 1 . . . . . 223 ILE C . 27706 1 283 . 1 1 85 85 ILE CA C 13 60.649 0.043 . 1 . . . . . 223 ILE CA . 27706 1 284 . 1 1 85 85 ILE CB C 13 39.041 0.066 . 1 . . . . . 223 ILE CB . 27706 1 285 . 1 1 85 85 ILE N N 15 119.960 0.002 . 1 . . . . . 223 ILE N . 27706 1 286 . 1 1 86 86 PHE H H 1 7.766 0.003 . 1 . . . . . 224 PHE H . 27706 1 287 . 1 1 86 86 PHE C C 13 177.457 . . 1 . . . . . 224 PHE C . 27706 1 288 . 1 1 86 86 PHE CA C 13 67.545 0.026 . 1 . . . . . 224 PHE CA . 27706 1 289 . 1 1 86 86 PHE CB C 13 32.030 0.001 . 1 . . . . . 224 PHE CB . 27706 1 290 . 1 1 86 86 PHE N N 15 117.898 0.008 . 1 . . . . . 224 PHE N . 27706 1 291 . 1 1 87 87 GLU H H 1 7.645 0.003 . 1 . . . . . 225 GLU H . 27706 1 292 . 1 1 87 87 GLU C C 13 178.818 . . 1 . . . . . 225 GLU C . 27706 1 293 . 1 1 87 87 GLU CA C 13 59.495 0.037 . 1 . . . . . 225 GLU CA . 27706 1 294 . 1 1 87 87 GLU CB C 13 29.344 0.009 . 1 . . . . . 225 GLU CB . 27706 1 295 . 1 1 87 87 GLU N N 15 118.299 0.006 . 1 . . . . . 225 GLU N . 27706 1 296 . 1 1 88 88 ALA H H 1 7.899 0.003 . 1 . . . . . 226 ALA H . 27706 1 297 . 1 1 88 88 ALA C C 13 180.357 . . 1 . . . . . 226 ALA C . 27706 1 298 . 1 1 88 88 ALA CA C 13 55.240 0.029 . 1 . . . . . 226 ALA CA . 27706 1 299 . 1 1 88 88 ALA CB C 13 17.977 0.003 . 1 . . . . . 226 ALA CB . 27706 1 300 . 1 1 88 88 ALA N N 15 122.948 0.003 . 1 . . . . . 226 ALA N . 27706 1 301 . 1 1 89 89 ILE H H 1 8.065 0.002 . 1 . . . . . 227 ILE H . 27706 1 302 . 1 1 89 89 ILE C C 13 177.180 . . 1 . . . . . 227 ILE C . 27706 1 303 . 1 1 89 89 ILE CA C 13 65.751 0.043 . 1 . . . . . 227 ILE CA . 27706 1 304 . 1 1 89 89 ILE CB C 13 37.984 0.007 . 1 . . . . . 227 ILE CB . 27706 1 305 . 1 1 89 89 ILE N N 15 117.551 0.011 . 1 . . . . . 227 ILE N . 27706 1 306 . 1 1 90 90 SER H H 1 8.122 0.003 . 1 . . . . . 228 SER H . 27706 1 307 . 1 1 90 90 SER C C 13 176.016 . . 1 . . . . . 228 SER C . 27706 1 308 . 1 1 90 90 SER CA C 13 61.266 0.039 . 1 . . . . . 228 SER CA . 27706 1 309 . 1 1 90 90 SER CB C 13 63.373 0.034 . 1 . . . . . 228 SER CB . 27706 1 310 . 1 1 90 90 SER N N 15 113.969 0.008 . 1 . . . . . 228 SER N . 27706 1 311 . 1 1 91 91 SER H H 1 7.775 0.002 . 1 . . . . . 229 SER H . 27706 1 312 . 1 1 91 91 SER C C 13 176.136 . . 1 . . . . . 229 SER C . 27706 1 313 . 1 1 91 91 SER CA C 13 61.078 0.018 . 1 . . . . . 229 SER CA . 27706 1 314 . 1 1 91 91 SER CB C 13 63.282 . . 1 . . . . . 229 SER CB . 27706 1 315 . 1 1 91 91 SER N N 15 111.311 0.002 . 1 . . . . . 229 SER N . 27706 1 316 . 1 1 92 92 MET H H 1 7.441 0.002 . 1 . . . . . 230 MET H . 27706 1 317 . 1 1 92 92 MET C C 13 175.668 . . 1 . . . . . 230 MET C . 27706 1 318 . 1 1 92 92 MET CA C 13 57.920 0.053 . 1 . . . . . 230 MET CA . 27706 1 319 . 1 1 92 92 MET CB C 13 34.640 0.022 . 1 . . . . . 230 MET CB . 27706 1 320 . 1 1 92 92 MET N N 15 119.340 0.004 . 1 . . . . . 230 MET N . 27706 1 321 . 1 1 93 93 PHE H H 1 7.996 0.002 . 1 . . . . . 231 PHE H . 27706 1 322 . 1 1 93 93 PHE CA C 13 54.646 . . 1 . . . . . 231 PHE CA . 27706 1 323 . 1 1 93 93 PHE CB C 13 39.212 . . 1 . . . . . 231 PHE CB . 27706 1 324 . 1 1 93 93 PHE N N 15 115.859 0.001 . 1 . . . . . 231 PHE N . 27706 1 325 . 1 1 94 94 PRO C C 13 179.066 . . 1 . . . . . 232 PRO C . 27706 1 326 . 1 1 94 94 PRO CA C 13 65.152 0.034 . 1 . . . . . 232 PRO CA . 27706 1 327 . 1 1 94 94 PRO CB C 13 31.644 . . 1 . . . . . 232 PRO CB . 27706 1 328 . 1 1 95 95 ASP H H 1 8.638 0.003 . 1 . . . . . 233 ASP H . 27706 1 329 . 1 1 95 95 ASP C C 13 177.433 . . 1 . . . . . 233 ASP C . 27706 1 330 . 1 1 95 95 ASP CA C 13 55.358 0.004 . 1 . . . . . 233 ASP CA . 27706 1 331 . 1 1 95 95 ASP CB C 13 40.285 0.052 . 1 . . . . . 233 ASP CB . 27706 1 332 . 1 1 95 95 ASP N N 15 115.730 0.009 . 1 . . . . . 233 ASP N . 27706 1 333 . 1 1 96 96 LYS H H 1 8.257 0.003 . 1 . . . . . 234 LYS H . 27706 1 334 . 1 1 96 96 LYS C C 13 176.027 . . 1 . . . . . 234 LYS C . 27706 1 335 . 1 1 96 96 LYS CA C 13 55.828 0.025 . 1 . . . . . 234 LYS CA . 27706 1 336 . 1 1 96 96 LYS CB C 13 32.022 0.009 . 1 . . . . . 234 LYS CB . 27706 1 337 . 1 1 96 96 LYS N N 15 119.175 0.004 . 1 . . . . . 234 LYS N . 27706 1 338 . 1 1 97 97 GLY H H 1 7.175 0.002 . 1 . . . . . 235 GLY H . 27706 1 339 . 1 1 97 97 GLY C C 13 173.399 . . 1 . . . . . 235 GLY C . 27706 1 340 . 1 1 97 97 GLY CA C 13 44.408 0.014 . 1 . . . . . 235 GLY CA . 27706 1 341 . 1 1 97 97 GLY N N 15 105.550 0.003 . 1 . . . . . 235 GLY N . 27706 1 342 . 1 1 98 98 THR H H 1 8.506 0.004 . 1 . . . . . 236 THR H . 27706 1 343 . 1 1 98 98 THR C C 13 175.197 . . 1 . . . . . 236 THR C . 27706 1 344 . 1 1 98 98 THR CA C 13 61.162 0.036 . 1 . . . . . 236 THR CA . 27706 1 345 . 1 1 98 98 THR CB C 13 71.186 0.016 . 1 . . . . . 236 THR CB . 27706 1 346 . 1 1 98 98 THR N N 15 110.671 0.006 . 1 . . . . . 236 THR N . 27706 1 347 . 1 1 99 99 ALA H H 1 9.126 0.002 . 1 . . . . . 237 ALA H . 27706 1 348 . 1 1 99 99 ALA C C 13 179.448 . . 1 . . . . . 237 ALA C . 27706 1 349 . 1 1 99 99 ALA CA C 13 56.667 0.027 . 1 . . . . . 237 ALA CA . 27706 1 350 . 1 1 99 99 ALA CB C 13 18.310 0.023 . 1 . . . . . 237 ALA CB . 27706 1 351 . 1 1 99 99 ALA N N 15 122.894 0.016 . 1 . . . . . 237 ALA N . 27706 1 352 . 1 1 100 100 GLU H H 1 8.416 0.002 . 1 . . . . . 238 GLU H . 27706 1 353 . 1 1 100 100 GLU C C 13 179.363 . . 1 . . . . . 238 GLU C . 27706 1 354 . 1 1 100 100 GLU CA C 13 59.798 0.002 . 1 . . . . . 238 GLU CA . 27706 1 355 . 1 1 100 100 GLU CB C 13 29.389 0.006 . 1 . . . . . 238 GLU CB . 27706 1 356 . 1 1 100 100 GLU N N 15 115.445 0.008 . 1 . . . . . 238 GLU N . 27706 1 357 . 1 1 101 101 GLU H H 1 7.607 0.003 . 1 . . . . . 239 GLU H . 27706 1 358 . 1 1 101 101 GLU C C 13 180.431 . . 1 . . . . . 239 GLU C . 27706 1 359 . 1 1 101 101 GLU CA C 13 59.054 0.042 . 1 . . . . . 239 GLU CA . 27706 1 360 . 1 1 101 101 GLU CB C 13 29.657 0.014 . 1 . . . . . 239 GLU CB . 27706 1 361 . 1 1 101 101 GLU N N 15 120.433 0.023 . 1 . . . . . 239 GLU N . 27706 1 362 . 1 1 102 102 LEU H H 1 8.703 0.002 . 1 . . . . . 240 LEU H . 27706 1 363 . 1 1 102 102 LEU C C 13 178.184 . . 1 . . . . . 240 LEU C . 27706 1 364 . 1 1 102 102 LEU CA C 13 57.671 0.005 . 1 . . . . . 240 LEU CA . 27706 1 365 . 1 1 102 102 LEU CB C 13 41.719 0.049 . 1 . . . . . 240 LEU CB . 27706 1 366 . 1 1 102 102 LEU N N 15 120.378 0.011 . 1 . . . . . 240 LEU N . 27706 1 367 . 1 1 103 103 LYS H H 1 8.007 0.005 . 1 . . . . . 241 LYS H . 27706 1 368 . 1 1 103 103 LYS C C 13 178.236 . . 1 . . . . . 241 LYS C . 27706 1 369 . 1 1 103 103 LYS CA C 13 59.884 0.071 . 1 . . . . . 241 LYS CA . 27706 1 370 . 1 1 103 103 LYS CB C 13 32.406 0.095 . 1 . . . . . 241 LYS CB . 27706 1 371 . 1 1 103 103 LYS N N 15 122.362 0.004 . 1 . . . . . 241 LYS N . 27706 1 372 . 1 1 104 104 GLU H H 1 7.503 0.003 . 1 . . . . . 242 GLU H . 27706 1 373 . 1 1 104 104 GLU C C 13 178.953 . . 1 . . . . . 242 GLU C . 27706 1 374 . 1 1 104 104 GLU CA C 13 59.019 0.031 . 1 . . . . . 242 GLU CA . 27706 1 375 . 1 1 104 104 GLU CB C 13 29.020 0.022 . 1 . . . . . 242 GLU CB . 27706 1 376 . 1 1 104 104 GLU N N 15 117.629 0.012 . 1 . . . . . 242 GLU N . 27706 1 377 . 1 1 105 105 LYS H H 1 8.198 0.002 . 1 . . . . . 243 LYS H . 27706 1 378 . 1 1 105 105 LYS C C 13 178.169 . . 1 . . . . . 243 LYS C . 27706 1 379 . 1 1 105 105 LYS CA C 13 58.583 0.049 . 1 . . . . . 243 LYS CA . 27706 1 380 . 1 1 105 105 LYS CB C 13 31.517 0.096 . 1 . . . . . 243 LYS CB . 27706 1 381 . 1 1 105 105 LYS N N 15 121.114 0.002 . 1 . . . . . 243 LYS N . 27706 1 382 . 1 1 106 106 TYR H H 1 8.968 0.004 . 1 . . . . . 244 TYR H . 27706 1 383 . 1 1 106 106 TYR C C 13 178.561 . . 1 . . . . . 244 TYR C . 27706 1 384 . 1 1 106 106 TYR CA C 13 63.193 0.002 . 1 . . . . . 244 TYR CA . 27706 1 385 . 1 1 106 106 TYR CB C 13 39.370 0.034 . 1 . . . . . 244 TYR CB . 27706 1 386 . 1 1 106 106 TYR N N 15 119.275 0.027 . 1 . . . . . 244 TYR N . 27706 1 387 . 1 1 107 107 LYS H H 1 8.370 0.002 . 1 . . . . . 245 LYS H . 27706 1 388 . 1 1 107 107 LYS C C 13 177.972 . . 1 . . . . . 245 LYS C . 27706 1 389 . 1 1 107 107 LYS CA C 13 60.782 0.015 . 1 . . . . . 245 LYS CA . 27706 1 390 . 1 1 107 107 LYS CB C 13 32.550 0.020 . 1 . . . . . 245 LYS CB . 27706 1 391 . 1 1 107 107 LYS N N 15 120.992 0.002 . 1 . . . . . 245 LYS N . 27706 1 392 . 1 1 108 108 GLU H H 1 8.070 0.001 . 1 . . . . . 246 GLU H . 27706 1 393 . 1 1 108 108 GLU C C 13 179.511 . . 1 . . . . . 246 GLU C . 27706 1 394 . 1 1 108 108 GLU CA C 13 59.158 0.024 . 1 . . . . . 246 GLU CA . 27706 1 395 . 1 1 108 108 GLU CB C 13 29.695 0.071 . 1 . . . . . 246 GLU CB . 27706 1 396 . 1 1 108 108 GLU N N 15 118.819 0.023 . 1 . . . . . 246 GLU N . 27706 1 397 . 1 1 109 109 LEU H H 1 8.232 0.002 . 1 . . . . . 247 LEU H . 27706 1 398 . 1 1 109 109 LEU C C 13 179.014 . . 1 . . . . . 247 LEU C . 27706 1 399 . 1 1 109 109 LEU CA C 13 56.875 0.007 . 1 . . . . . 247 LEU CA . 27706 1 400 . 1 1 109 109 LEU CB C 13 43.176 0.030 . 1 . . . . . 247 LEU CB . 27706 1 401 . 1 1 109 109 LEU N N 15 117.059 0.016 . 1 . . . . . 247 LEU N . 27706 1 402 . 1 1 110 110 THR H H 1 7.568 0.004 . 1 . . . . . 248 THR H . 27706 1 403 . 1 1 110 110 THR C C 13 175.135 . . 1 . . . . . 248 THR C . 27706 1 404 . 1 1 110 110 THR CA C 13 62.257 0.045 . 1 . . . . . 248 THR CA . 27706 1 405 . 1 1 110 110 THR CB C 13 70.208 0.032 . 1 . . . . . 248 THR CB . 27706 1 406 . 1 1 110 110 THR N N 15 107.112 0.009 . 1 . . . . . 248 THR N . 27706 1 407 . 1 1 111 111 GLU H H 1 7.775 0.003 . 1 . . . . . 249 GLU H . 27706 1 408 . 1 1 111 111 GLU C C 13 176.374 . . 1 . . . . . 249 GLU C . 27706 1 409 . 1 1 111 111 GLU CA C 13 57.192 0.012 . 1 . . . . . 249 GLU CA . 27706 1 410 . 1 1 111 111 GLU CB C 13 29.521 0.010 . 1 . . . . . 249 GLU CB . 27706 1 411 . 1 1 111 111 GLU N N 15 121.810 0.009 . 1 . . . . . 249 GLU N . 27706 1 412 . 1 1 112 112 GLN H H 1 8.159 0.002 . 1 . . . . . 250 GLN H . 27706 1 413 . 1 1 112 112 GLN C C 13 175.097 . . 1 . . . . . 250 GLN C . 27706 1 414 . 1 1 112 112 GLN CA C 13 55.825 0.008 . 1 . . . . . 250 GLN CA . 27706 1 415 . 1 1 112 112 GLN CB C 13 29.754 0.004 . 1 . . . . . 250 GLN CB . 27706 1 416 . 1 1 112 112 GLN N N 15 120.224 0.003 . 1 . . . . . 250 GLN N . 27706 1 417 . 1 1 113 113 GLN H H 1 8.012 0.002 . 1 . . . . . 251 GLN H . 27706 1 418 . 1 1 113 113 GLN CA C 13 57.496 . . 1 . . . . . 251 GLN CA . 27706 1 419 . 1 1 113 113 GLN CB C 13 30.341 . . 1 . . . . . 251 GLN CB . 27706 1 420 . 1 1 113 113 GLN N N 15 126.527 0.004 . 1 . . . . . 251 GLN N . 27706 1 stop_ save_