data_25792 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25792 _Entry.Title ; p65dd ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-02 _Entry.Accession_date 2015-09-02 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone and CB Assignments of the dimerization domain of NFkB p65 in complex with deuterated p50 dimerization domain' _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 Jane Dyson . . . . 25792 2 Sulakshana Mukherjee . . . . 25792 3 Brendan Borin . . . . 25792 4 Pedro Quintas . O. . . 25792 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25792 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 255 25792 '15N chemical shifts' 125 25792 '1H chemical shifts' 125 25792 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-09-02 . original BMRB . 25792 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26647 'p65 DBD' 25792 PDB 1NFI . 25792 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25792 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26647230 _Citation.Full_citation . _Citation.Title ; NMR characterization of a 72 kDa transcription factor using differential isotopic labeling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 3 _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 597 _Citation.Page_last 604 _Citation.Year 2016 _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 Sulakshana Mukherjee . . . . 25792 1 2 Brendan Borin . . . . 25792 1 3 Pedro Quintas . . . . 25792 1 4 Jane Dyson . . . . 25792 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 25792 1 dynamics 25792 1 structure 25792 1 'transcription factor' 25792 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25792 _Assembly.ID 1 _Assembly.Name p65dd/p50dd _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'p65 dimerization domain' 1 $p65dd A . yes native no no . . . 25792 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1NFI . . X-ray . . . 25792 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 1 'Extremely slow exchange' 25792 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription factor' 25792 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p65dd _Entity.Sf_category entity _Entity.Sf_framecode p65dd _Entity.Entry_ID 25792 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p65dd _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 ; NTAELKICRVNRNSGSCLGG DEIFLLCDKVQKEDIEVYFT GPGWEARGSFSQADVHRQVA IVFRTPPYADPSLQAPVRVS MQLRRPSDRELSEPMEFQYL PDTDDRHRIEEKRKRTYETF KSIMKKSPFNGP ; _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 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'dimerization domain of NFkB p65' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'in complex with deuterated p50 dimerization domain' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcription factor' 25792 1 stop_ 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 1 190 ASN . 25792 1 2 191 THR . 25792 1 3 192 ALA . 25792 1 4 193 GLU . 25792 1 5 194 LEU . 25792 1 6 195 LYS . 25792 1 7 196 ILE . 25792 1 8 197 CYS . 25792 1 9 198 ARG . 25792 1 10 199 VAL . 25792 1 11 200 ASN . 25792 1 12 201 ARG . 25792 1 13 202 ASN . 25792 1 14 203 SER . 25792 1 15 204 GLY . 25792 1 16 205 SER . 25792 1 17 206 CYS . 25792 1 18 207 LEU . 25792 1 19 208 GLY . 25792 1 20 209 GLY . 25792 1 21 210 ASP . 25792 1 22 211 GLU . 25792 1 23 212 ILE . 25792 1 24 213 PHE . 25792 1 25 214 LEU . 25792 1 26 215 LEU . 25792 1 27 216 CYS . 25792 1 28 217 ASP . 25792 1 29 218 LYS . 25792 1 30 219 VAL . 25792 1 31 220 GLN . 25792 1 32 221 LYS . 25792 1 33 222 GLU . 25792 1 34 223 ASP . 25792 1 35 224 ILE . 25792 1 36 225 GLU . 25792 1 37 226 VAL . 25792 1 38 227 TYR . 25792 1 39 228 PHE . 25792 1 40 229 THR . 25792 1 41 230 GLY . 25792 1 42 231 PRO . 25792 1 43 232 GLY . 25792 1 44 233 TRP . 25792 1 45 234 GLU . 25792 1 46 235 ALA . 25792 1 47 236 ARG . 25792 1 48 237 GLY . 25792 1 49 238 SER . 25792 1 50 239 PHE . 25792 1 51 240 SER . 25792 1 52 241 GLN . 25792 1 53 242 ALA . 25792 1 54 243 ASP . 25792 1 55 244 VAL . 25792 1 56 245 HIS . 25792 1 57 246 ARG . 25792 1 58 247 GLN . 25792 1 59 248 VAL . 25792 1 60 249 ALA . 25792 1 61 250 ILE . 25792 1 62 251 VAL . 25792 1 63 252 PHE . 25792 1 64 253 ARG . 25792 1 65 254 THR . 25792 1 66 255 PRO . 25792 1 67 256 PRO . 25792 1 68 257 TYR . 25792 1 69 258 ALA . 25792 1 70 259 ASP . 25792 1 71 260 PRO . 25792 1 72 261 SER . 25792 1 73 262 LEU . 25792 1 74 263 GLN . 25792 1 75 264 ALA . 25792 1 76 265 PRO . 25792 1 77 266 VAL . 25792 1 78 267 ARG . 25792 1 79 268 VAL . 25792 1 80 269 SER . 25792 1 81 270 MET . 25792 1 82 271 GLN . 25792 1 83 272 LEU . 25792 1 84 273 ARG . 25792 1 85 274 ARG . 25792 1 86 275 PRO . 25792 1 87 276 SER . 25792 1 88 277 ASP . 25792 1 89 278 ARG . 25792 1 90 279 GLU . 25792 1 91 280 LEU . 25792 1 92 281 SER . 25792 1 93 282 GLU . 25792 1 94 283 PRO . 25792 1 95 284 MET . 25792 1 96 285 GLU . 25792 1 97 286 PHE . 25792 1 98 287 GLN . 25792 1 99 288 TYR . 25792 1 100 289 LEU . 25792 1 101 290 PRO . 25792 1 102 291 ASP . 25792 1 103 292 THR . 25792 1 104 293 ASP . 25792 1 105 294 ASP . 25792 1 106 295 ARG . 25792 1 107 296 HIS . 25792 1 108 297 ARG . 25792 1 109 298 ILE . 25792 1 110 299 GLU . 25792 1 111 300 GLU . 25792 1 112 301 LYS . 25792 1 113 302 ARG . 25792 1 114 303 LYS . 25792 1 115 304 ARG . 25792 1 116 305 THR . 25792 1 117 306 TYR . 25792 1 118 307 GLU . 25792 1 119 308 THR . 25792 1 120 309 PHE . 25792 1 121 310 LYS . 25792 1 122 311 SER . 25792 1 123 312 ILE . 25792 1 124 313 MET . 25792 1 125 314 LYS . 25792 1 126 315 LYS . 25792 1 127 316 SER . 25792 1 128 317 PRO . 25792 1 129 318 PHE . 25792 1 130 319 ASN . 25792 1 131 320 GLY . 25792 1 132 321 PRO . 25792 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 . ASN 1 1 25792 1 . THR 2 2 25792 1 . ALA 3 3 25792 1 . GLU 4 4 25792 1 . LEU 5 5 25792 1 . LYS 6 6 25792 1 . ILE 7 7 25792 1 . CYS 8 8 25792 1 . ARG 9 9 25792 1 . VAL 10 10 25792 1 . ASN 11 11 25792 1 . ARG 12 12 25792 1 . ASN 13 13 25792 1 . SER 14 14 25792 1 . GLY 15 15 25792 1 . SER 16 16 25792 1 . CYS 17 17 25792 1 . LEU 18 18 25792 1 . GLY 19 19 25792 1 . GLY 20 20 25792 1 . ASP 21 21 25792 1 . GLU 22 22 25792 1 . ILE 23 23 25792 1 . PHE 24 24 25792 1 . LEU 25 25 25792 1 . LEU 26 26 25792 1 . CYS 27 27 25792 1 . ASP 28 28 25792 1 . LYS 29 29 25792 1 . VAL 30 30 25792 1 . GLN 31 31 25792 1 . LYS 32 32 25792 1 . GLU 33 33 25792 1 . ASP 34 34 25792 1 . ILE 35 35 25792 1 . GLU 36 36 25792 1 . VAL 37 37 25792 1 . TYR 38 38 25792 1 . PHE 39 39 25792 1 . THR 40 40 25792 1 . GLY 41 41 25792 1 . PRO 42 42 25792 1 . GLY 43 43 25792 1 . TRP 44 44 25792 1 . GLU 45 45 25792 1 . ALA 46 46 25792 1 . ARG 47 47 25792 1 . GLY 48 48 25792 1 . SER 49 49 25792 1 . PHE 50 50 25792 1 . SER 51 51 25792 1 . GLN 52 52 25792 1 . ALA 53 53 25792 1 . ASP 54 54 25792 1 . VAL 55 55 25792 1 . HIS 56 56 25792 1 . ARG 57 57 25792 1 . GLN 58 58 25792 1 . VAL 59 59 25792 1 . ALA 60 60 25792 1 . ILE 61 61 25792 1 . VAL 62 62 25792 1 . PHE 63 63 25792 1 . ARG 64 64 25792 1 . THR 65 65 25792 1 . PRO 66 66 25792 1 . PRO 67 67 25792 1 . TYR 68 68 25792 1 . ALA 69 69 25792 1 . ASP 70 70 25792 1 . PRO 71 71 25792 1 . SER 72 72 25792 1 . LEU 73 73 25792 1 . GLN 74 74 25792 1 . ALA 75 75 25792 1 . PRO 76 76 25792 1 . VAL 77 77 25792 1 . ARG 78 78 25792 1 . VAL 79 79 25792 1 . SER 80 80 25792 1 . MET 81 81 25792 1 . GLN 82 82 25792 1 . LEU 83 83 25792 1 . ARG 84 84 25792 1 . ARG 85 85 25792 1 . PRO 86 86 25792 1 . SER 87 87 25792 1 . ASP 88 88 25792 1 . ARG 89 89 25792 1 . GLU 90 90 25792 1 . LEU 91 91 25792 1 . SER 92 92 25792 1 . GLU 93 93 25792 1 . PRO 94 94 25792 1 . MET 95 95 25792 1 . GLU 96 96 25792 1 . PHE 97 97 25792 1 . GLN 98 98 25792 1 . TYR 99 99 25792 1 . LEU 100 100 25792 1 . PRO 101 101 25792 1 . ASP 102 102 25792 1 . THR 103 103 25792 1 . ASP 104 104 25792 1 . ASP 105 105 25792 1 . ARG 106 106 25792 1 . HIS 107 107 25792 1 . ARG 108 108 25792 1 . ILE 109 109 25792 1 . GLU 110 110 25792 1 . GLU 111 111 25792 1 . LYS 112 112 25792 1 . ARG 113 113 25792 1 . LYS 114 114 25792 1 . ARG 115 115 25792 1 . THR 116 116 25792 1 . TYR 117 117 25792 1 . GLU 118 118 25792 1 . THR 119 119 25792 1 . PHE 120 120 25792 1 . LYS 121 121 25792 1 . SER 122 122 25792 1 . ILE 123 123 25792 1 . MET 124 124 25792 1 . LYS 125 125 25792 1 . LYS 126 126 25792 1 . SER 127 127 25792 1 . PRO 128 128 25792 1 . PHE 129 129 25792 1 . ASN 130 130 25792 1 . GLY 131 131 25792 1 . PRO 132 132 25792 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 25792 _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 $p65dd . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25792 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 25792 _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 $p65dd . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . pET . . . 25792 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25792 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'normal NMR sample' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 p65dd '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $p65dd . . 0.3 . . mM 0.1 . . . 25792 1 2 p50dd '[U-100% 2H]' . . . . . . 0.3 . . mM 0.1 . . . 25792 1 3 TRIS [U-2H] . . . . . . 20 . . mM . . . . 25792 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25792 1 5 DTT [U-2H] . . . . . . 2 . . mM . . . . 25792 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25792 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25792 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 25792 _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' 0.05 . M 25792 1 pH 6.8 . pH 25792 1 pressure 1 . atm 25792 1 temperature 298 . K 25792 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25792 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25792 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25792 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25792 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 25792 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25792 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25792 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 25792 1 2 spectrometer_1 Bruker Avance . 750 . . . 25792 1 3 spectrometer_1 Bruker Avance . 900 . . . 25792 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 25792 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25792 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25792 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25792 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25792 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25792 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 25792 _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 na 'methyl carbon' . . . . ppm 0.0 na indirect 0.2511495 . . . . . 25792 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 na direct 1 . . . . . 25792 1 N 15 na nitrogen . . . . ppm 0.0 na indirect 0.1013291 . . . . . 25792 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 25792 _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' . . . 25792 1 2 '3D HNCA' . . . 25792 1 3 '3D HNCO' . . . 25792 1 4 '3D HNCACB' . . . 25792 1 5 '3D HN(CO)CA' . . . 25792 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 1 $NMRView . . 25792 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN CA C 13 50.141 . . . . . . . 190 ASN CA . 25792 1 2 . 1 1 2 2 THR H H 1 8.265 . . . . . . . 191 THR H . 25792 1 3 . 1 1 2 2 THR CA C 13 58.548 . . . . . . . 191 THR CA . 25792 1 4 . 1 1 2 2 THR CB C 13 66.384 . . . . . . . 191 THR CB . 25792 1 5 . 1 1 2 2 THR N N 15 115.079 . . . . . . . 191 THR N . 25792 1 6 . 1 1 3 3 ALA H H 1 8.295 . . . . . . . 192 ALA H . 25792 1 7 . 1 1 3 3 ALA CA C 13 49.012 . . . . . . . 192 ALA CA . 25792 1 8 . 1 1 3 3 ALA CB C 13 16.187 . . . . . . . 192 ALA CB . 25792 1 9 . 1 1 3 3 ALA N N 15 126.474 . . . . . . . 192 ALA N . 25792 1 10 . 1 1 4 4 GLU H H 1 8.447 . . . . . . . 193 GLU H . 25792 1 11 . 1 1 4 4 GLU CA C 13 53.726 . . . . . . . 193 GLU CA . 25792 1 12 . 1 1 4 4 GLU CB C 13 27.351 . . . . . . . 193 GLU CB . 25792 1 13 . 1 1 4 4 GLU N N 15 121.246 . . . . . . . 193 GLU N . 25792 1 14 . 1 1 5 5 LEU H H 1 8.411 . . . . . . . 194 LEU H . 25792 1 15 . 1 1 5 5 LEU CA C 13 50.218 . . . . . . . 194 LEU CA . 25792 1 16 . 1 1 5 5 LEU CB C 13 40.228 . . . . . . . 194 LEU CB . 25792 1 17 . 1 1 5 5 LEU N N 15 123.183 . . . . . . . 194 LEU N . 25792 1 18 . 1 1 6 6 LYS H H 1 8.882 . . . . . . . 195 LYS H . 25792 1 19 . 1 1 6 6 LYS CA C 13 53.279 . . . . . . . 195 LYS CA . 25792 1 20 . 1 1 6 6 LYS CB C 13 32.996 . . . . . . . 195 LYS CB . 25792 1 21 . 1 1 6 6 LYS N N 15 123.932 . . . . . . . 195 LYS N . 25792 1 22 . 1 1 7 7 ILE H H 1 9.117 . . . . . . . 196 ILE H . 25792 1 23 . 1 1 7 7 ILE CA C 13 59.247 . . . . . . . 196 ILE CA . 25792 1 24 . 1 1 7 7 ILE CB C 13 34.197 . . . . . . . 196 ILE CB . 25792 1 25 . 1 1 7 7 ILE N N 15 126.108 . . . . . . . 196 ILE N . 25792 1 26 . 1 1 8 8 CYS H H 1 9.266 . . . . . . . 197 CYS H . 25792 1 27 . 1 1 8 8 CYS CA C 13 58.137 . . . . . . . 197 CYS CA . 25792 1 28 . 1 1 8 8 CYS CB C 13 25.022 . . . . . . . 197 CYS CB . 25792 1 29 . 1 1 8 8 CYS N N 15 125.716 . . . . . . . 197 CYS N . 25792 1 30 . 1 1 9 9 ARG H H 1 7.703 . . . . . . . 198 ARG H . 25792 1 31 . 1 1 9 9 ARG CA C 13 52.926 . . . . . . . 198 ARG CA . 25792 1 32 . 1 1 9 9 ARG CB C 13 31.735 . . . . . . . 198 ARG CB . 25792 1 33 . 1 1 9 9 ARG N N 15 116.584 . . . . . . . 198 ARG N . 25792 1 34 . 1 1 10 10 VAL H H 1 8.534 . . . . . . . 199 VAL H . 25792 1 35 . 1 1 10 10 VAL CA C 13 56.552 . . . . . . . 199 VAL CA . 25792 1 36 . 1 1 10 10 VAL CB C 13 32.282 . . . . . . . 199 VAL CB . 25792 1 37 . 1 1 10 10 VAL N N 15 118.267 . . . . . . . 199 VAL N . 25792 1 38 . 1 1 11 11 ASN H H 1 8.295 . . . . . . . 200 ASN H . 25792 1 39 . 1 1 11 11 ASN CA C 13 51.364 . . . . . . . 200 ASN CA . 25792 1 40 . 1 1 11 11 ASN CB C 13 33.268 . . . . . . . 200 ASN CB . 25792 1 41 . 1 1 11 11 ASN N N 15 122.386 . . . . . . . 200 ASN N . 25792 1 42 . 1 1 12 12 ARG H H 1 7.228 . . . . . . . 201 ARG H . 25792 1 43 . 1 1 12 12 ARG CA C 13 52.358 . . . . . . . 201 ARG CA . 25792 1 44 . 1 1 12 12 ARG CB C 13 29.779 . . . . . . . 201 ARG CB . 25792 1 45 . 1 1 12 12 ARG N N 15 120.941 . . . . . . . 201 ARG N . 25792 1 46 . 1 1 13 13 ASN H H 1 8.051 . . . . . . . 202 ASN H . 25792 1 47 . 1 1 13 13 ASN CA C 13 48.348 . . . . . . . 202 ASN CA . 25792 1 48 . 1 1 13 13 ASN CB C 13 34.876 . . . . . . . 202 ASN CB . 25792 1 49 . 1 1 13 13 ASN N N 15 116.846 . . . . . . . 202 ASN N . 25792 1 50 . 1 1 14 14 SER H H 1 7.238 . . . . . . . 203 SER H . 25792 1 51 . 1 1 14 14 SER CA C 13 52.722 . . . . . . . 203 SER CA . 25792 1 52 . 1 1 14 14 SER CB C 13 63.42 . . . . . . . 203 SER CB . 25792 1 53 . 1 1 14 14 SER N N 15 112.307 . . . . . . . 203 SER N . 25792 1 54 . 1 1 15 15 GLY H H 1 7.798 . . . . . . . 204 GLY H . 25792 1 55 . 1 1 15 15 GLY CA C 13 41.757 . . . . . . . 204 GLY CA . 25792 1 56 . 1 1 15 15 GLY N N 15 104.334 . . . . . . . 204 GLY N . 25792 1 57 . 1 1 16 16 SER H H 1 8.383 . . . . . . . 205 SER H . 25792 1 58 . 1 1 16 16 SER CA C 13 55.936 . . . . . . . 205 SER CA . 25792 1 59 . 1 1 16 16 SER CB C 13 60.446 . . . . . . . 205 SER CB . 25792 1 60 . 1 1 16 16 SER N N 15 113.373 . . . . . . . 205 SER N . 25792 1 61 . 1 1 17 17 CYS H H 1 9.143 . . . . . . . 206 CYS H . 25792 1 62 . 1 1 17 17 CYS CA C 13 57.061 . . . . . . . 206 CYS CA . 25792 1 63 . 1 1 17 17 CYS CB C 13 24.852 . . . . . . . 206 CYS CB . 25792 1 64 . 1 1 17 17 CYS N N 15 126.701 . . . . . . . 206 CYS N . 25792 1 65 . 1 1 18 18 LEU H H 1 8.808 . . . . . . . 207 LEU H . 25792 1 66 . 1 1 18 18 LEU CA C 13 52.947 . . . . . . . 207 LEU CA . 25792 1 67 . 1 1 18 18 LEU CB C 13 37.255 . . . . . . . 207 LEU CB . 25792 1 68 . 1 1 18 18 LEU N N 15 123.773 . . . . . . . 207 LEU N . 25792 1 69 . 1 1 19 19 GLY H H 1 7.945 . . . . . . . 208 GLY H . 25792 1 70 . 1 1 19 19 GLY CA C 13 40.243 . . . . . . . 208 GLY CA . 25792 1 71 . 1 1 19 19 GLY N N 15 105.152 . . . . . . . 208 GLY N . 25792 1 72 . 1 1 20 20 GLY H H 1 8.743 . . . . . . . 209 GLY H . 25792 1 73 . 1 1 20 20 GLY CA C 13 42.246 . . . . . . . 209 GLY CA . 25792 1 74 . 1 1 20 20 GLY N N 15 105.884 . . . . . . . 209 GLY N . 25792 1 75 . 1 1 21 21 ASP H H 1 7.738 . . . . . . . 210 ASP H . 25792 1 76 . 1 1 21 21 ASP CA C 13 51.764 . . . . . . . 210 ASP CA . 25792 1 77 . 1 1 21 21 ASP CB C 13 38.927 . . . . . . . 210 ASP CB . 25792 1 78 . 1 1 21 21 ASP N N 15 120.637 . . . . . . . 210 ASP N . 25792 1 79 . 1 1 22 22 GLU H H 1 8.872 . . . . . . . 211 GLU H . 25792 1 80 . 1 1 22 22 GLU CA C 13 53.279 . . . . . . . 211 GLU CA . 25792 1 81 . 1 1 22 22 GLU CB C 13 27.992 . . . . . . . 211 GLU CB . 25792 1 82 . 1 1 22 22 GLU N N 15 123.759 . . . . . . . 211 GLU N . 25792 1 83 . 1 1 23 23 ILE H H 1 9.226 . . . . . . . 212 ILE H . 25792 1 84 . 1 1 23 23 ILE CA C 13 55.697 . . . . . . . 212 ILE CA . 25792 1 85 . 1 1 23 23 ILE CB C 13 34.961 . . . . . . . 212 ILE CB . 25792 1 86 . 1 1 23 23 ILE N N 15 131.614 . . . . . . . 212 ILE N . 25792 1 87 . 1 1 24 24 PHE H H 1 8.728 . . . . . . . 213 PHE H . 25792 1 88 . 1 1 24 24 PHE CA C 13 52.967 . . . . . . . 213 PHE CA . 25792 1 89 . 1 1 24 24 PHE CB C 13 36.579 . . . . . . . 213 PHE CB . 25792 1 90 . 1 1 24 24 PHE N N 15 125.177 . . . . . . . 213 PHE N . 25792 1 91 . 1 1 25 25 LEU H H 1 8.770 . . . . . . . 214 LEU H . 25792 1 92 . 1 1 25 25 LEU CA C 13 50.712 . . . . . . . 214 LEU CA . 25792 1 93 . 1 1 25 25 LEU CB C 13 42.336 . . . . . . . 214 LEU CB . 25792 1 94 . 1 1 25 25 LEU N N 15 124.922 . . . . . . . 214 LEU N . 25792 1 95 . 1 1 26 26 LEU H H 1 9.342 . . . . . . . 215 LEU H . 25792 1 96 . 1 1 26 26 LEU CA C 13 50.469 . . . . . . . 215 LEU CA . 25792 1 97 . 1 1 26 26 LEU CB C 13 35.471 . . . . . . . 215 LEU CB . 25792 1 98 . 1 1 26 26 LEU N N 15 125.006 . . . . . . . 215 LEU N . 25792 1 99 . 1 1 27 27 CYS H H 1 9.056 . . . . . . . 216 CYS H . 25792 1 100 . 1 1 27 27 CYS CA C 13 51.902 . . . . . . . 216 CYS CA . 25792 1 101 . 1 1 27 27 CYS CB C 13 31.797 . . . . . . . 216 CYS CB . 25792 1 102 . 1 1 27 27 CYS N N 15 123.268 . . . . . . . 216 CYS N . 25792 1 103 . 1 1 28 28 ASP H H 1 7.365 . . . . . . . 217 ASP H . 25792 1 104 . 1 1 28 28 ASP CA C 13 51.869 . . . . . . . 217 ASP CA . 25792 1 105 . 1 1 28 28 ASP CB C 13 38.274 . . . . . . . 217 ASP CB . 25792 1 106 . 1 1 28 28 ASP N N 15 118.590 . . . . . . . 217 ASP N . 25792 1 107 . 1 1 29 29 LYS H H 1 8.124 . . . . . . . 218 LYS H . 25792 1 108 . 1 1 29 29 LYS CA C 13 55.303 . . . . . . . 218 LYS CA . 25792 1 109 . 1 1 29 29 LYS CB C 13 29.694 . . . . . . . 218 LYS CB . 25792 1 110 . 1 1 29 29 LYS N N 15 116.692 . . . . . . . 218 LYS N . 25792 1 111 . 1 1 30 30 VAL H H 1 8.957 . . . . . . . 219 VAL H . 25792 1 112 . 1 1 30 30 VAL CA C 13 55.818 . . . . . . . 219 VAL CA . 25792 1 113 . 1 1 30 30 VAL CB C 13 32.073 . . . . . . . 219 VAL CB . 25792 1 114 . 1 1 30 30 VAL N N 15 119.511 . . . . . . . 219 VAL N . 25792 1 115 . 1 1 31 31 GLN H H 1 8.816 . . . . . . . 220 GLN H . 25792 1 116 . 1 1 31 31 GLN CA C 13 50.855 . . . . . . . 220 GLN CA . 25792 1 117 . 1 1 31 31 GLN CB C 13 25.590 . . . . . . . 220 GLN CB . 25792 1 118 . 1 1 31 31 GLN N N 15 118.978 . . . . . . . 220 GLN N . 25792 1 119 . 1 1 32 32 LYS H H 1 8.798 . . . . . . . 221 LYS H . 25792 1 120 . 1 1 32 32 LYS CA C 13 56.333 . . . . . . . 221 LYS CA . 25792 1 121 . 1 1 32 32 LYS CB C 13 28.505 . . . . . . . 221 LYS CB . 25792 1 122 . 1 1 32 32 LYS N N 15 124.026 . . . . . . . 221 LYS N . 25792 1 123 . 1 1 33 33 GLU H H 1 9.142 . . . . . . . 222 GLU H . 25792 1 124 . 1 1 33 33 GLU CA C 13 53.590 . . . . . . . 222 GLU CA . 25792 1 125 . 1 1 33 33 GLU CB C 13 25.107 . . . . . . . 222 GLU CB . 25792 1 126 . 1 1 33 33 GLU N N 15 118.041 . . . . . . . 222 GLU N . 25792 1 127 . 1 1 34 34 ASP H H 1 8.258 . . . . . . . 223 ASP H . 25792 1 128 . 1 1 34 34 ASP CA C 13 49.270 . . . . . . . 223 ASP CA . 25792 1 129 . 1 1 34 34 ASP CB C 13 38.359 . . . . . . . 223 ASP CB . 25792 1 130 . 1 1 34 34 ASP N N 15 123.230 . . . . . . . 223 ASP N . 25792 1 131 . 1 1 35 35 ILE H H 1 7.719 . . . . . . . 224 ILE H . 25792 1 132 . 1 1 35 35 ILE CA C 13 54.429 . . . . . . . 224 ILE CA . 25792 1 133 . 1 1 35 35 ILE CB C 13 37.743 . . . . . . . 224 ILE CB . 25792 1 134 . 1 1 35 35 ILE N N 15 116.606 . . . . . . . 224 ILE N . 25792 1 135 . 1 1 36 36 GLU H H 1 8.795 . . . . . . . 225 GLU H . 25792 1 136 . 1 1 36 36 GLU CA C 13 51.163 . . . . . . . 225 GLU CA . 25792 1 137 . 1 1 36 36 GLU CB C 13 31.154 . . . . . . . 225 GLU CB . 25792 1 138 . 1 1 36 36 GLU N N 15 124.960 . . . . . . . 225 GLU N . 25792 1 139 . 1 1 37 37 VAL H H 1 8.920 . . . . . . . 226 VAL H . 25792 1 140 . 1 1 37 37 VAL CA C 13 59.628 . . . . . . . 226 VAL CA . 25792 1 141 . 1 1 37 37 VAL CB C 13 28.760 . . . . . . . 226 VAL CB . 25792 1 142 . 1 1 37 37 VAL N N 15 120.588 . . . . . . . 226 VAL N . 25792 1 143 . 1 1 38 38 TYR H H 1 9.290 . . . . . . . 227 TYR H . 25792 1 144 . 1 1 38 38 TYR CA C 13 53.488 . . . . . . . 227 TYR CA . 25792 1 145 . 1 1 38 38 TYR CB C 13 39.464 . . . . . . . 227 TYR CB . 25792 1 146 . 1 1 38 38 TYR N N 15 130.838 . . . . . . . 227 TYR N . 25792 1 147 . 1 1 39 39 PHE H H 1 9.197 . . . . . . . 228 PHE H . 25792 1 148 . 1 1 39 39 PHE CA C 13 52.898 . . . . . . . 228 PHE CA . 25792 1 149 . 1 1 39 39 PHE CB C 13 39.209 . . . . . . . 228 PHE CB . 25792 1 150 . 1 1 39 39 PHE N N 15 130.795 . . . . . . . 228 PHE N . 25792 1 151 . 1 1 40 40 THR H H 1 8.670 . . . . . . . 229 THR H . 25792 1 152 . 1 1 40 40 THR CA C 13 56.604 . . . . . . . 229 THR CA . 25792 1 153 . 1 1 40 40 THR CB C 13 70.386 . . . . . . . 229 THR CB . 25792 1 154 . 1 1 40 40 THR N N 15 108.184 . . . . . . . 229 THR N . 25792 1 155 . 1 1 41 41 GLY H H 1 8.953 . . . . . . . 230 GLY H . 25792 1 156 . 1 1 41 41 GLY CA C 13 41.161 . . . . . . . 230 GLY CA . 25792 1 157 . 1 1 41 41 GLY N N 15 109.750 . . . . . . . 230 GLY N . 25792 1 158 . 1 1 42 42 PRO CA C 13 61.384 . . . . . . . 231 PRO CA . 25792 1 159 . 1 1 43 43 GLY H H 1 9.072 . . . . . . . 232 GLY H . 25792 1 160 . 1 1 43 43 GLY CA C 13 43.595 . . . . . . . 232 GLY CA . 25792 1 161 . 1 1 43 43 GLY N N 15 116.225 . . . . . . . 232 GLY N . 25792 1 162 . 1 1 44 44 TRP H H 1 8.257 . . . . . . . 233 TRP H . 25792 1 163 . 1 1 44 44 TRP CA C 13 55.126 . . . . . . . 233 TRP CA . 25792 1 164 . 1 1 44 44 TRP CB C 13 28.819 . . . . . . . 233 TRP CB . 25792 1 165 . 1 1 44 44 TRP N N 15 121.809 . . . . . . . 233 TRP N . 25792 1 166 . 1 1 45 45 GLU H H 1 7.197 . . . . . . . 234 GLU H . 25792 1 167 . 1 1 45 45 GLU CA C 13 51.094 . . . . . . . 234 GLU CA . 25792 1 168 . 1 1 45 45 GLU CB C 13 29.694 . . . . . . . 234 GLU CB . 25792 1 169 . 1 1 45 45 GLU N N 15 125.275 . . . . . . . 234 GLU N . 25792 1 170 . 1 1 46 46 ALA H H 1 8.332 . . . . . . . 235 ALA H . 25792 1 171 . 1 1 46 46 ALA CA C 13 48.444 . . . . . . . 235 ALA CA . 25792 1 172 . 1 1 46 46 ALA CB C 13 19.330 . . . . . . . 235 ALA CB . 25792 1 173 . 1 1 46 46 ALA N N 15 121.092 . . . . . . . 235 ALA N . 25792 1 174 . 1 1 47 47 ARG H H 1 8.513 . . . . . . . 236 ARG H . 25792 1 175 . 1 1 47 47 ARG CA C 13 51.284 . . . . . . . 236 ARG CA . 25792 1 176 . 1 1 47 47 ARG CB C 13 29.524 . . . . . . . 236 ARG CB . 25792 1 177 . 1 1 47 47 ARG N N 15 117.663 . . . . . . . 236 ARG N . 25792 1 178 . 1 1 48 48 GLY H H 1 9.194 . . . . . . . 237 GLY H . 25792 1 179 . 1 1 48 48 GLY CA C 13 41.821 . . . . . . . 237 GLY CA . 25792 1 180 . 1 1 48 48 GLY N N 15 105.113 . . . . . . . 237 GLY N . 25792 1 181 . 1 1 49 49 SER H H 1 9.280 . . . . . . . 238 SER H . 25792 1 182 . 1 1 49 49 SER CA C 13 54.604 . . . . . . . 238 SER CA . 25792 1 183 . 1 1 49 49 SER CB C 13 61.551 . . . . . . . 238 SER CB . 25792 1 184 . 1 1 49 49 SER N N 15 118.164 . . . . . . . 238 SER N . 25792 1 185 . 1 1 50 50 PHE H H 1 8.095 . . . . . . . 239 PHE H . 25792 1 186 . 1 1 50 50 PHE CA C 13 54.193 . . . . . . . 239 PHE CA . 25792 1 187 . 1 1 50 50 PHE CB C 13 36.267 . . . . . . . 239 PHE CB . 25792 1 188 . 1 1 50 50 PHE N N 15 122.064 . . . . . . . 239 PHE N . 25792 1 189 . 1 1 51 51 SER H H 1 9.847 . . . . . . . 240 SER H . 25792 1 190 . 1 1 51 51 SER CA C 13 53.337 . . . . . . . 240 SER CA . 25792 1 191 . 1 1 51 51 SER CB C 13 63.335 . . . . . . . 240 SER CB . 25792 1 192 . 1 1 51 51 SER N N 15 118.444 . . . . . . . 240 SER N . 25792 1 193 . 1 1 52 52 GLN H H 1 8.992 . . . . . . . 241 GLN H . 25792 1 194 . 1 1 52 52 GLN CA C 13 57.293 . . . . . . . 241 GLN CA . 25792 1 195 . 1 1 52 52 GLN CB C 13 25.267 . . . . . . . 241 GLN CB . 25792 1 196 . 1 1 52 52 GLN N N 15 121.939 . . . . . . . 241 GLN N . 25792 1 197 . 1 1 53 53 ALA H H 1 7.884 . . . . . . . 242 ALA H . 25792 1 198 . 1 1 53 53 ALA CA C 13 50.331 . . . . . . . 242 ALA CA . 25792 1 199 . 1 1 53 53 ALA CB C 13 15.168 . . . . . . . 242 ALA CB . 25792 1 200 . 1 1 53 53 ALA N N 15 118.516 . . . . . . . 242 ALA N . 25792 1 201 . 1 1 54 54 ASP H H 1 7.997 . . . . . . . 243 ASP H . 25792 1 202 . 1 1 54 54 ASP CA C 13 52.612 . . . . . . . 243 ASP CA . 25792 1 203 . 1 1 54 54 ASP CB C 13 39.294 . . . . . . . 243 ASP CB . 25792 1 204 . 1 1 54 54 ASP N N 15 117.434 . . . . . . . 243 ASP N . 25792 1 205 . 1 1 55 55 VAL H H 1 7.284 . . . . . . . 244 VAL H . 25792 1 206 . 1 1 55 55 VAL CA C 13 58.439 . . . . . . . 244 VAL CA . 25792 1 207 . 1 1 55 55 VAL CB C 13 26.976 . . . . . . . 244 VAL CB . 25792 1 208 . 1 1 55 55 VAL N N 15 121.261 . . . . . . . 244 VAL N . 25792 1 209 . 1 1 56 56 HIS H H 1 9.000 . . . . . . . 245 HIS H . 25792 1 210 . 1 1 56 56 HIS CA C 13 52.551 . . . . . . . 245 HIS CA . 25792 1 211 . 1 1 56 56 HIS CB C 13 29.694 . . . . . . . 245 HIS CB . 25792 1 212 . 1 1 56 56 HIS N N 15 131.346 . . . . . . . 245 HIS N . 25792 1 213 . 1 1 57 57 ARG H H 1 8.840 . . . . . . . 246 ARG H . 25792 1 214 . 1 1 57 57 ARG CA C 13 51.566 . . . . . . . 246 ARG CA . 25792 1 215 . 1 1 57 57 ARG CB C 13 23.663 . . . . . . . 246 ARG CB . 25792 1 216 . 1 1 57 57 ARG N N 15 123.609 . . . . . . . 246 ARG N . 25792 1 217 . 1 1 58 58 GLN H H 1 8.029 . . . . . . . 247 GLN H . 25792 1 218 . 1 1 58 58 GLN CA C 13 56.018 . . . . . . . 247 GLN CA . 25792 1 219 . 1 1 58 58 GLN CB C 13 26.636 . . . . . . . 247 GLN CB . 25792 1 220 . 1 1 58 58 GLN N N 15 104.946 . . . . . . . 247 GLN N . 25792 1 221 . 1 1 59 59 VAL H H 1 7.822 . . . . . . . 248 VAL H . 25792 1 222 . 1 1 59 59 VAL CA C 13 58.398 . . . . . . . 248 VAL CA . 25792 1 223 . 1 1 59 59 VAL CB C 13 26.709 . . . . . . . 248 VAL CB . 25792 1 224 . 1 1 59 59 VAL N N 15 108.426 . . . . . . . 248 VAL N . 25792 1 225 . 1 1 60 60 ALA H H 1 7.548 . . . . . . . 249 ALA H . 25792 1 226 . 1 1 60 60 ALA CA C 13 47.960 . . . . . . . 249 ALA CA . 25792 1 227 . 1 1 60 60 ALA CB C 13 19.840 . . . . . . . 249 ALA CB . 25792 1 228 . 1 1 60 60 ALA N N 15 122.758 . . . . . . . 249 ALA N . 25792 1 229 . 1 1 61 61 ILE H H 1 9.492 . . . . . . . 250 ILE H . 25792 1 230 . 1 1 61 61 ILE CA C 13 58.195 . . . . . . . 250 ILE CA . 25792 1 231 . 1 1 61 61 ILE CB C 13 38.954 . . . . . . . 250 ILE CB . 25792 1 232 . 1 1 61 61 ILE N N 15 120.851 . . . . . . . 250 ILE N . 25792 1 233 . 1 1 62 62 VAL H H 1 7.211 . . . . . . . 251 VAL H . 25792 1 234 . 1 1 62 62 VAL CA C 13 57.686 . . . . . . . 251 VAL CA . 25792 1 235 . 1 1 62 62 VAL CB C 13 28.42 . . . . . . . 251 VAL CB . 25792 1 236 . 1 1 62 62 VAL N N 15 128.106 . . . . . . . 251 VAL N . 25792 1 237 . 1 1 63 63 PHE H H 1 8.633 . . . . . . . 252 PHE H . 25792 1 238 . 1 1 63 63 PHE CA C 13 51.519 . . . . . . . 252 PHE CA . 25792 1 239 . 1 1 63 63 PHE CB C 13 40.313 . . . . . . . 252 PHE CB . 25792 1 240 . 1 1 63 63 PHE N N 15 121.113 . . . . . . . 252 PHE N . 25792 1 241 . 1 1 64 64 ARG H H 1 9.094 . . . . . . . 253 ARG H . 25792 1 242 . 1 1 64 64 ARG CA C 13 49.781 . . . . . . . 253 ARG CA . 25792 1 243 . 1 1 64 64 ARG CB C 13 29.100 . . . . . . . 253 ARG CB . 25792 1 244 . 1 1 64 64 ARG N N 15 117.020 . . . . . . . 253 ARG N . 25792 1 245 . 1 1 65 65 THR H H 1 8.873 . . . . . . . 254 THR H . 25792 1 246 . 1 1 65 65 THR CA C 13 56.645 . . . . . . . 254 THR CA . 25792 1 247 . 1 1 65 65 THR CB C 13 64.269 . . . . . . . 254 THR CB . 25792 1 248 . 1 1 65 65 THR N N 15 114.215 . . . . . . . 254 THR N . 25792 1 249 . 1 1 67 67 PRO CA C 13 59.583 . . . . . . . 256 PRO CA . 25792 1 250 . 1 1 67 67 PRO CB C 13 28.101 . . . . . . . 256 PRO CB . 25792 1 251 . 1 1 68 68 TYR H H 1 7.687 . . . . . . . 257 TYR H . 25792 1 252 . 1 1 68 68 TYR CA C 13 53.101 . . . . . . . 257 TYR CA . 25792 1 253 . 1 1 68 68 TYR CB C 13 33.678 . . . . . . . 257 TYR CB . 25792 1 254 . 1 1 68 68 TYR N N 15 120.434 . . . . . . . 257 TYR N . 25792 1 255 . 1 1 71 71 PRO CA C 13 60.301 . . . . . . . 260 PRO CA . 25792 1 256 . 1 1 71 71 PRO CB C 13 28.420 . . . . . . . 260 PRO CB . 25792 1 257 . 1 1 72 72 SER H H 1 8.368 . . . . . . . 261 SER H . 25792 1 258 . 1 1 72 72 SER CA C 13 53.206 . . . . . . . 261 SER CA . 25792 1 259 . 1 1 72 72 SER CB C 13 60.531 . . . . . . . 261 SER CB . 25792 1 260 . 1 1 72 72 SER N N 15 117.822 . . . . . . . 261 SER N . 25792 1 261 . 1 1 73 73 LEU H H 1 6.588 . . . . . . . 262 LEU H . 25792 1 262 . 1 1 73 73 LEU CA C 13 53.022 . . . . . . . 262 LEU CA . 25792 1 263 . 1 1 73 73 LEU CB C 13 40.058 . . . . . . . 262 LEU CB . 25792 1 264 . 1 1 73 73 LEU N N 15 120.259 . . . . . . . 262 LEU N . 25792 1 265 . 1 1 74 74 GLN H H 1 8.806 . . . . . . . 263 GLN H . 25792 1 266 . 1 1 74 74 GLN CA C 13 52.218 . . . . . . . 263 GLN CA . 25792 1 267 . 1 1 74 74 GLN CB C 13 26.877 . . . . . . . 263 GLN CB . 25792 1 268 . 1 1 74 74 GLN N N 15 119.430 . . . . . . . 263 GLN N . 25792 1 269 . 1 1 75 75 ALA H H 1 7.645 . . . . . . . 264 ALA H . 25792 1 270 . 1 1 75 75 ALA CA C 13 46.680 . . . . . . . 264 ALA CA . 25792 1 271 . 1 1 75 75 ALA CB C 13 16.527 . . . . . . . 264 ALA CB . 25792 1 272 . 1 1 75 75 ALA N N 15 123.230 . . . . . . . 264 ALA N . 25792 1 273 . 1 1 76 76 PRO CA C 13 60.082 . . . . . . . 265 PRO CA . 25792 1 274 . 1 1 76 76 PRO CB C 13 29.524 . . . . . . . 265 PRO CB . 25792 1 275 . 1 1 77 77 VAL H H 1 8.466 . . . . . . . 266 VAL H . 25792 1 276 . 1 1 77 77 VAL CA C 13 57.321 . . . . . . . 266 VAL CA . 25792 1 277 . 1 1 77 77 VAL CB C 13 32.328 . . . . . . . 266 VAL CB . 25792 1 278 . 1 1 77 77 VAL N N 15 119.730 . . . . . . . 266 VAL N . 25792 1 279 . 1 1 78 78 ARG H H 1 8.431 . . . . . . . 267 ARG H . 25792 1 280 . 1 1 78 78 ARG CA C 13 52.516 . . . . . . . 267 ARG CA . 25792 1 281 . 1 1 78 78 ARG CB C 13 27.550 . . . . . . . 267 ARG CB . 25792 1 282 . 1 1 78 78 ARG N N 15 125.573 . . . . . . . 267 ARG N . 25792 1 283 . 1 1 79 79 VAL H H 1 9.472 . . . . . . . 268 VAL H . 25792 1 284 . 1 1 79 79 VAL CA C 13 56.307 . . . . . . . 268 VAL CA . 25792 1 285 . 1 1 79 79 VAL CB C 13 30.629 . . . . . . . 268 VAL CB . 25792 1 286 . 1 1 79 79 VAL N N 15 118.853 . . . . . . . 268 VAL N . 25792 1 287 . 1 1 80 80 SER H H 1 9.062 . . . . . . . 269 SER H . 25792 1 288 . 1 1 80 80 SER CA C 13 54.919 . . . . . . . 269 SER CA . 25792 1 289 . 1 1 80 80 SER CB C 13 62.655 . . . . . . . 269 SER CB . 25792 1 290 . 1 1 80 80 SER N N 15 115.530 . . . . . . . 269 SER N . 25792 1 291 . 1 1 81 81 MET H H 1 8.908 . . . . . . . 270 MET H . 25792 1 292 . 1 1 81 81 MET CA C 13 50.925 . . . . . . . 270 MET CA . 25792 1 293 . 1 1 81 81 MET CB C 13 32.328 . . . . . . . 270 MET CB . 25792 1 294 . 1 1 81 81 MET N N 15 122.817 . . . . . . . 270 MET N . 25792 1 295 . 1 1 82 82 GLN H H 1 8.684 . . . . . . . 271 GLN H . 25792 1 296 . 1 1 82 82 GLN CA C 13 50.890 . . . . . . . 271 GLN CA . 25792 1 297 . 1 1 82 82 GLN CB C 13 30.629 . . . . . . . 271 GLN CB . 25792 1 298 . 1 1 82 82 GLN N N 15 120.586 . . . . . . . 271 GLN N . 25792 1 299 . 1 1 83 83 LEU H H 1 8.202 . . . . . . . 272 LEU H . 25792 1 300 . 1 1 83 83 LEU CA C 13 50.817 . . . . . . . 272 LEU CA . 25792 1 301 . 1 1 83 83 LEU CB C 13 40.191 . . . . . . . 272 LEU CB . 25792 1 302 . 1 1 83 83 LEU N N 15 119.858 . . . . . . . 272 LEU N . 25792 1 303 . 1 1 84 84 ARG H H 1 8.438 . . . . . . . 273 ARG H . 25792 1 304 . 1 1 84 84 ARG CA C 13 50.582 . . . . . . . 273 ARG CA . 25792 1 305 . 1 1 84 84 ARG CB C 13 31.755 . . . . . . . 273 ARG CB . 25792 1 306 . 1 1 84 84 ARG N N 15 121.514 . . . . . . . 273 ARG N . 25792 1 307 . 1 1 85 85 ARG H H 1 8.751 . . . . . . . 274 ARG H . 25792 1 308 . 1 1 85 85 ARG CA C 13 49.359 . . . . . . . 274 ARG CA . 25792 1 309 . 1 1 85 85 ARG CB C 13 30.119 . . . . . . . 274 ARG CB . 25792 1 310 . 1 1 85 85 ARG N N 15 130.054 . . . . . . . 274 ARG N . 25792 1 311 . 1 1 86 86 PRO CA C 13 61.863 . . . . . . . 275 PRO CA . 25792 1 312 . 1 1 86 86 PRO CB C 13 28.675 . . . . . . . 275 PRO CB . 25792 1 313 . 1 1 87 87 SER H H 1 9.173 . . . . . . . 276 SER H . 25792 1 314 . 1 1 87 87 SER CA C 13 58.357 . . . . . . . 276 SER CA . 25792 1 315 . 1 1 87 87 SER N N 15 113.039 . . . . . . . 276 SER N . 25792 1 316 . 1 1 88 88 ASP H H 1 7.498 . . . . . . . 277 ASP H . 25792 1 317 . 1 1 88 88 ASP CA C 13 49.038 . . . . . . . 277 ASP CA . 25792 1 318 . 1 1 88 88 ASP CB C 13 37.510 . . . . . . . 277 ASP CB . 25792 1 319 . 1 1 88 88 ASP N N 15 118.327 . . . . . . . 277 ASP N . 25792 1 320 . 1 1 89 89 ARG H H 1 8.452 . . . . . . . 278 ARG H . 25792 1 321 . 1 1 89 89 ARG CA C 13 54.709 . . . . . . . 278 ARG CA . 25792 1 322 . 1 1 89 89 ARG N N 15 115.926 . . . . . . . 278 ARG N . 25792 1 323 . 1 1 90 90 GLU H H 1 7.538 . . . . . . . 279 GLU H . 25792 1 324 . 1 1 90 90 GLU CA C 13 54.176 . . . . . . . 279 GLU CA . 25792 1 325 . 1 1 90 90 GLU CB C 13 26.891 . . . . . . . 279 GLU CB . 25792 1 326 . 1 1 90 90 GLU N N 15 120.833 . . . . . . . 279 GLU N . 25792 1 327 . 1 1 91 91 LEU H H 1 7.961 . . . . . . . 280 LEU H . 25792 1 328 . 1 1 91 91 LEU CA C 13 50.155 . . . . . . . 280 LEU CA . 25792 1 329 . 1 1 91 91 LEU CB C 13 43.134 . . . . . . . 280 LEU CB . 25792 1 330 . 1 1 91 91 LEU N N 15 119.845 . . . . . . . 280 LEU N . 25792 1 331 . 1 1 92 92 SER H H 1 8.554 . . . . . . . 281 SER H . 25792 1 332 . 1 1 92 92 SER CA C 13 54.639 . . . . . . . 281 SER CA . 25792 1 333 . 1 1 92 92 SER CB C 13 64.014 . . . . . . . 281 SER CB . 25792 1 334 . 1 1 92 92 SER N N 15 115.380 . . . . . . . 281 SER N . 25792 1 335 . 1 1 93 93 GLU H H 1 8.976 . . . . . . . 282 GLU H . 25792 1 336 . 1 1 93 93 GLU CA C 13 52.813 . . . . . . . 282 GLU CA . 25792 1 337 . 1 1 93 93 GLU CB C 13 25.362 . . . . . . . 282 GLU CB . 25792 1 338 . 1 1 93 93 GLU N N 15 121.113 . . . . . . . 282 GLU N . 25792 1 339 . 1 1 94 94 PRO CA C 13 59.697 . . . . . . . 283 PRO CA . 25792 1 340 . 1 1 94 94 PRO CB C 13 29.439 . . . . . . . 283 PRO CB . 25792 1 341 . 1 1 95 95 MET H H 1 8.987 . . . . . . . 284 MET H . 25792 1 342 . 1 1 95 95 MET CA C 13 50.716 . . . . . . . 284 MET CA . 25792 1 343 . 1 1 95 95 MET CB C 13 32.328 . . . . . . . 284 MET CB . 25792 1 344 . 1 1 95 95 MET N N 15 119.911 . . . . . . . 284 MET N . 25792 1 345 . 1 1 96 96 GLU H H 1 8.576 . . . . . . . 285 GLU H . 25792 1 346 . 1 1 96 96 GLU CA C 13 54.017 . . . . . . . 285 GLU CA . 25792 1 347 . 1 1 96 96 GLU CB C 13 27.802 . . . . . . . 285 GLU CB . 25792 1 348 . 1 1 96 96 GLU N N 15 123.721 . . . . . . . 285 GLU N . 25792 1 349 . 1 1 97 97 PHE H H 1 8.603 . . . . . . . 286 PHE H . 25792 1 350 . 1 1 97 97 PHE CA C 13 53.626 . . . . . . . 286 PHE CA . 25792 1 351 . 1 1 97 97 PHE CB C 13 39.821 . . . . . . . 286 PHE CB . 25792 1 352 . 1 1 97 97 PHE N N 15 125.266 . . . . . . . 286 PHE N . 25792 1 353 . 1 1 98 98 GLN H H 1 7.593 . . . . . . . 287 GLN H . 25792 1 354 . 1 1 98 98 GLN CA C 13 50.781 . . . . . . . 287 GLN CA . 25792 1 355 . 1 1 98 98 GLN CB C 13 27.655 . . . . . . . 287 GLN CB . 25792 1 356 . 1 1 98 98 GLN N N 15 126.058 . . . . . . . 287 GLN N . 25792 1 357 . 1 1 99 99 TYR H H 1 8.608 . . . . . . . 288 TYR H . 25792 1 358 . 1 1 99 99 TYR CA C 13 55.339 . . . . . . . 288 TYR CA . 25792 1 359 . 1 1 99 99 TYR CB C 13 37.255 . . . . . . . 288 TYR CB . 25792 1 360 . 1 1 99 99 TYR N N 15 122.861 . . . . . . . 288 TYR N . 25792 1 361 . 1 1 100 100 LEU H H 1 8.624 . . . . . . . 289 LEU H . 25792 1 362 . 1 1 100 100 LEU CA C 13 48.094 . . . . . . . 289 LEU CA . 25792 1 363 . 1 1 100 100 LEU CB C 13 39.294 . . . . . . . 289 LEU CB . 25792 1 364 . 1 1 100 100 LEU N N 15 118.559 . . . . . . . 289 LEU N . 25792 1 365 . 1 1 101 101 PRO CA C 13 59.872 . . . . . . . 290 PRO CA . 25792 1 366 . 1 1 101 101 PRO CB C 13 28.845 . . . . . . . 290 PRO CB . 25792 1 367 . 1 1 102 102 ASP H H 1 8.867 . . . . . . . 291 ASP H . 25792 1 368 . 1 1 102 102 ASP CA C 13 52.030 . . . . . . . 291 ASP CA . 25792 1 369 . 1 1 102 102 ASP CB C 13 38.954 . . . . . . . 291 ASP CB . 25792 1 370 . 1 1 102 102 ASP N N 15 124.470 . . . . . . . 291 ASP N . 25792 1 371 . 1 1 103 103 THR H H 1 7.781 . . . . . . . 292 THR H . 25792 1 372 . 1 1 103 103 THR CA C 13 57.939 . . . . . . . 292 THR CA . 25792 1 373 . 1 1 103 103 THR CB C 13 66.733 . . . . . . . 292 THR CB . 25792 1 374 . 1 1 103 103 THR N N 15 111.609 . . . . . . . 292 THR N . 25792 1 375 . 1 1 104 104 ASP H H 1 8.166 . . . . . . . 293 ASP H . 25792 1 376 . 1 1 104 104 ASP CA C 13 51.844 . . . . . . . 293 ASP CA . 25792 1 377 . 1 1 104 104 ASP CB C 13 38.402 . . . . . . . 293 ASP CB . 25792 1 378 . 1 1 104 104 ASP N N 15 122.587 . . . . . . . 293 ASP N . 25792 1 379 . 1 1 105 105 ASP H H 1 8.395 . . . . . . . 294 ASP H . 25792 1 380 . 1 1 105 105 ASP CA C 13 52.408 . . . . . . . 294 ASP CA . 25792 1 381 . 1 1 105 105 ASP CB C 13 37.681 . . . . . . . 294 ASP CB . 25792 1 382 . 1 1 105 105 ASP N N 15 122.226 . . . . . . . 294 ASP N . 25792 1 383 . 1 1 106 106 ARG H H 1 8.299 . . . . . . . 295 ARG H . 25792 1 384 . 1 1 106 106 ARG CA C 13 55.049 . . . . . . . 295 ARG CA . 25792 1 385 . 1 1 106 106 ARG CB C 13 26.041 . . . . . . . 295 ARG CB . 25792 1 386 . 1 1 106 106 ARG N N 15 119.771 . . . . . . . 295 ARG N . 25792 1 387 . 1 1 107 107 HIS H H 1 8.146 . . . . . . . 296 HIS H . 25792 1 388 . 1 1 107 107 HIS CA C 13 54.287 . . . . . . . 296 HIS CA . 25792 1 389 . 1 1 107 107 HIS CB C 13 26.234 . . . . . . . 296 HIS CB . 25792 1 390 . 1 1 107 107 HIS N N 15 118.172 . . . . . . . 296 HIS N . 25792 1 391 . 1 1 108 108 ARG H H 1 7.881 . . . . . . . 297 ARG H . 25792 1 392 . 1 1 108 108 ARG CA C 13 54.467 . . . . . . . 297 ARG CA . 25792 1 393 . 1 1 108 108 ARG CB C 13 26.746 . . . . . . . 297 ARG CB . 25792 1 394 . 1 1 108 108 ARG N N 15 119.818 . . . . . . . 297 ARG N . 25792 1 395 . 1 1 109 109 ILE H H 1 8.021 . . . . . . . 298 ILE H . 25792 1 396 . 1 1 109 109 ILE CA C 13 60.102 . . . . . . . 298 ILE CA . 25792 1 397 . 1 1 109 109 ILE CB C 13 34.652 . . . . . . . 298 ILE CB . 25792 1 398 . 1 1 109 109 ILE N N 15 120.844 . . . . . . . 298 ILE N . 25792 1 399 . 1 1 110 110 GLU H H 1 8.150 . . . . . . . 299 GLU H . 25792 1 400 . 1 1 110 110 GLU CA C 13 54.946 . . . . . . . 299 GLU CA . 25792 1 401 . 1 1 110 110 GLU CB C 13 25.881 . . . . . . . 299 GLU CB . 25792 1 402 . 1 1 110 110 GLU N N 15 121.809 . . . . . . . 299 GLU N . 25792 1 403 . 1 1 111 111 GLU H H 1 7.952 . . . . . . . 300 GLU H . 25792 1 404 . 1 1 111 111 GLU CA C 13 54.877 . . . . . . . 300 GLU CA . 25792 1 405 . 1 1 111 111 GLU CB C 13 26.573 . . . . . . . 300 GLU CB . 25792 1 406 . 1 1 111 111 GLU N N 15 120.361 . . . . . . . 300 GLU N . 25792 1 407 . 1 1 115 115 ARG CA C 13 54.260 . . . . . . . 304 ARG CA . 25792 1 408 . 1 1 116 116 THR H H 1 7.941 . . . . . . . 305 THR H . 25792 1 409 . 1 1 116 116 THR CA C 13 59.906 . . . . . . . 305 THR CA . 25792 1 410 . 1 1 116 116 THR CB C 13 66.510 . . . . . . . 305 THR CB . 25792 1 411 . 1 1 116 116 THR N N 15 114.843 . . . . . . . 305 THR N . 25792 1 412 . 1 1 117 117 TYR H H 1 8.014 . . . . . . . 306 TYR H . 25792 1 413 . 1 1 117 117 TYR CA C 13 55.448 . . . . . . . 306 TYR CA . 25792 1 414 . 1 1 117 117 TYR CB C 13 36.017 . . . . . . . 306 TYR CB . 25792 1 415 . 1 1 117 117 TYR N N 15 122.145 . . . . . . . 306 TYR N . 25792 1 416 . 1 1 119 119 THR H H 1 7.954 . . . . . . . 308 THR H . 25792 1 417 . 1 1 119 119 THR CA C 13 59.788 . . . . . . . 308 THR CA . 25792 1 418 . 1 1 119 119 THR CB C 13 66.272 . . . . . . . 308 THR CB . 25792 1 419 . 1 1 119 119 THR N N 15 114.091 . . . . . . . 308 THR N . 25792 1 420 . 1 1 123 123 ILE CA C 13 57.961 . . . . . . . 312 ILE CA . 25792 1 421 . 1 1 123 123 ILE CB C 13 38.437 . . . . . . . 312 ILE CB . 25792 1 422 . 1 1 124 124 MET H H 1 8.158 . . . . . . . 313 MET H . 25792 1 423 . 1 1 124 124 MET CA C 13 51.848 . . . . . . . 313 MET CA . 25792 1 424 . 1 1 124 124 MET CB C 13 29.361 . . . . . . . 313 MET CB . 25792 1 425 . 1 1 124 124 MET N N 15 122.778 . . . . . . . 313 MET N . 25792 1 426 . 1 1 128 128 PRO CA C 13 59.558 . . . . . . . 317 PRO CA . 25792 1 427 . 1 1 128 128 PRO CB C 13 27.995 . . . . . . . 317 PRO CB . 25792 1 428 . 1 1 129 129 PHE H H 1 7.685 . . . . . . . 318 PHE H . 25792 1 429 . 1 1 129 129 PHE CA C 13 53.092 . . . . . . . 318 PHE CA . 25792 1 430 . 1 1 129 129 PHE CB C 13 33.687 . . . . . . . 318 PHE CB . 25792 1 431 . 1 1 129 129 PHE N N 15 120.435 . . . . . . . 318 PHE N . 25792 1 432 . 1 1 131 131 GLY H H 1 7.694 . . . . . . . 320 GLY H . 25792 1 433 . 1 1 131 131 GLY CA C 13 41.286 . . . . . . . 320 GLY CA . 25792 1 434 . 1 1 131 131 GLY N N 15 109.510 . . . . . . . 320 GLY N . 25792 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25792 _Assigned_chem_shift_list.ID 2 _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' . . . 25792 2 2 '3D HNCA' . . . 25792 2 3 '3D HNCO' . . . 25792 2 4 '3D HNCACB' . . . 25792 2 5 '3D HN(CO)CA' . . . 25792 2 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 1 $NMRView . . 25792 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 112 112 LYS H H 1 7.892 . . . . . . . 301 LYS H . 25792 2 2 . 1 1 112 112 LYS CA C 13 54.856 . . . . . . . 301 LYS CA . 25792 2 3 . 1 1 112 112 LYS CB C 13 28.709 . . . . . . . 301 LYS CB . 25792 2 4 . 1 1 112 112 LYS N N 15 119.909 . . . . . . . 301 LYS N . 25792 2 5 . 1 1 113 113 ARG H H 1 8.078 . . . . . . . 302 ARG H . 25792 2 6 . 1 1 113 113 ARG CA C 13 54.600 . . . . . . . 302 ARG CA . 25792 2 7 . 1 1 113 113 ARG N N 15 120.230 . . . . . . . 302 ARG N . 25792 2 8 . 1 1 114 114 LYS H H 1 8.104 . . . . . . . 303 LYS H . 25792 2 9 . 1 1 114 114 LYS CA C 13 54.600 . . . . . . . 303 LYS CA . 25792 2 10 . 1 1 114 114 LYS N N 15 119.710 . . . . . . . 303 LYS N . 25792 2 11 . 1 1 115 115 ARG H H 1 7.951 . . . . . . . 304 ARG H . 25792 2 12 . 1 1 115 115 ARG CA C 13 54.600 . . . . . . . 304 ARG CA . 25792 2 13 . 1 1 115 115 ARG N N 15 119.792 . . . . . . . 304 ARG N . 25792 2 14 . 1 1 116 116 THR H H 1 7.934 . . . . . . . 305 THR H . 25792 2 15 . 1 1 116 116 THR CA C 13 59.372 . . . . . . . 305 THR CA . 25792 2 16 . 1 1 116 116 THR CB C 13 66.575 . . . . . . . 305 THR CB . 25792 2 17 . 1 1 116 116 THR N N 15 114.813 . . . . . . . 305 THR N . 25792 2 18 . 1 1 117 117 TYR H H 1 8.050 . . . . . . . 306 TYR H . 25792 2 19 . 1 1 117 117 TYR CA C 13 55.927 . . . . . . . 306 TYR CA . 25792 2 20 . 1 1 117 117 TYR CB C 13 35.884 . . . . . . . 306 TYR CB . 25792 2 21 . 1 1 117 117 TYR N N 15 121.322 . . . . . . . 306 TYR N . 25792 2 22 . 1 1 118 118 GLU H H 1 8.198 . . . . . . . 307 GLU H . 25792 2 23 . 1 1 118 118 GLU CA C 13 54.432 . . . . . . . 307 GLU CA . 25792 2 24 . 1 1 118 118 GLU CB C 13 26.486 . . . . . . . 307 GLU CB . 25792 2 25 . 1 1 118 118 GLU N N 15 120.246 . . . . . . . 307 GLU N . 25792 2 26 . 1 1 119 119 THR H H 1 7.942 . . . . . . . 308 THR H . 25792 2 27 . 1 1 119 119 THR CA C 13 59.904 . . . . . . . 308 THR CA . 25792 2 28 . 1 1 119 119 THR CB C 13 66.547 . . . . . . . 308 THR CB . 25792 2 29 . 1 1 119 119 THR N N 15 113.983 . . . . . . . 308 THR N . 25792 2 30 . 1 1 120 120 PHE H H 1 7.976 . . . . . . . 309 PHE H . 25792 2 31 . 1 1 120 120 PHE CA C 13 36.030 . . . . . . . 309 PHE CA . 25792 2 32 . 1 1 120 120 PHE CB C 13 55.621 . . . . . . . 309 PHE CB . 25792 2 33 . 1 1 120 120 PHE N N 15 121.729 . . . . . . . 309 PHE N . 25792 2 34 . 1 1 121 121 LYS H H 1 7.981 . . . . . . . 310 LYS H . 25792 2 35 . 1 1 121 121 LYS CA C 13 53.400 . . . . . . . 310 LYS CA . 25792 2 36 . 1 1 121 121 LYS N N 15 122.060 . . . . . . . 310 LYS N . 25792 2 37 . 1 1 122 122 SER H H 1 8.000 . . . . . . . 311 SER H . 25792 2 38 . 1 1 122 122 SER CA C 13 55.655 . . . . . . . 311 SER CA . 25792 2 39 . 1 1 122 122 SER CB C 13 60.892 . . . . . . . 311 SER CB . 25792 2 40 . 1 1 122 122 SER N N 15 122.000 . . . . . . . 311 SER N . 25792 2 41 . 1 1 123 123 ILE H H 1 7.980 . . . . . . . 312 ILE H . 25792 2 42 . 1 1 123 123 ILE CA C 13 58.378 . . . . . . . 312 ILE CA . 25792 2 43 . 1 1 123 123 ILE CB C 13 35.560 . . . . . . . 312 ILE CB . 25792 2 44 . 1 1 123 123 ILE N N 15 122.000 . . . . . . . 312 ILE N . 25792 2 45 . 1 1 124 124 MET H H 1 8.163 . . . . . . . 313 MET H . 25792 2 46 . 1 1 124 124 MET CA C 13 58.378 . . . . . . . 313 MET CA . 25792 2 47 . 1 1 124 124 MET CB C 13 29.281 . . . . . . . 313 MET CB . 25792 2 48 . 1 1 124 124 MET N N 15 123.489 . . . . . . . 313 MET N . 25792 2 49 . 1 1 125 125 LYS H H 1 8.184 . . . . . . . 314 LYS H . 25792 2 50 . 1 1 125 125 LYS CA C 13 53.514 . . . . . . . 314 LYS CA . 25792 2 51 . 1 1 125 125 LYS N N 15 123.027 . . . . . . . 314 LYS N . 25792 2 52 . 1 1 126 126 LYS H H 1 8.136 . . . . . . . 315 LYS H . 25792 2 53 . 1 1 126 126 LYS CA C 13 53.514 . . . . . . . 315 LYS CA . 25792 2 54 . 1 1 126 126 LYS N N 15 117.329 . . . . . . . 315 LYS N . 25792 2 55 . 1 1 127 127 SER H H 1 8.370 . . . . . . . 316 SER H . 25792 2 56 . 1 1 127 127 SER CA C 13 58.278 . . . . . . . 316 SER CA . 25792 2 57 . 1 1 127 127 SER CB C 13 60.985 . . . . . . . 316 SER CB . 25792 2 58 . 1 1 127 127 SER N N 15 118.900 . . . . . . . 316 SER N . 25792 2 59 . 1 1 128 128 PRO CA C 13 60.244 . . . . . . . 317 PRO CA . 25792 2 60 . 1 1 128 128 PRO CB C 13 29.336 . . . . . . . 317 PRO CB . 25792 2 61 . 1 1 129 129 PHE H H 1 8.101 . . . . . . . 318 PHE H . 25792 2 62 . 1 1 129 129 PHE CA C 13 54.568 . . . . . . . 318 PHE CA . 25792 2 63 . 1 1 129 129 PHE CB C 13 35.059 . . . . . . . 318 PHE CB . 25792 2 64 . 1 1 129 129 PHE N N 15 120.271 . . . . . . . 318 PHE N . 25792 2 65 . 1 1 130 130 ASN H H 1 8.281 . . . . . . . 319 ASN H . 25792 2 66 . 1 1 130 130 ASN CA C 13 50.184 . . . . . . . 319 ASN CA . 25792 2 67 . 1 1 130 130 ASN CB C 13 35.909 . . . . . . . 319 ASN CB . 25792 2 68 . 1 1 130 130 ASN N N 15 122.967 . . . . . . . 319 ASN N . 25792 2 69 . 1 1 131 131 GLY H H 1 7.696 . . . . . . . 320 GLY H . 25792 2 70 . 1 1 131 131 GLY CA C 13 41.509 . . . . . . . 320 GLY CA . 25792 2 71 . 1 1 131 131 GLY N N 15 109.556 . . . . . . . 320 GLY N . 25792 2 stop_ save_