data_52570 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52570 _Entry.Title ; Backbone chemical shift assignment of E.coli CcdB_G100T toxin in complex with CcdA-c (residue 50-72) from CcdAB TA system -B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-28 _Entry.Accession_date 2024-07-28 _Entry.Last_release_date 2024-07-29 _Entry.Original_release_date 2024-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Bahnikana Nanda . . . . 52570 2 'Siddhartha P' Sarma . . . . 52570 3 Jayantika Bhowmick . . . . 52570 4 Raghavan Varadarajan . . . . 52570 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52570 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 178 52570 '15N chemical shifts' 71 52570 '1H chemical shifts' 71 52570 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 . . 2024-08-01 . original BMRB . 52570 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52569 'Backbone chemical shift assignment of E.coli CcdB_G100T toxin in complex with CcdA-c (residue 50-72) from CcdAB TA syatem' 52570 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52570 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone assignment of CcdB_G100T toxin from E.coli in complex with the toxin binding c-terminal domain of its cognate antitoxin CcdA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Bahnikana Nanda . . . . 52570 1 2 Siddhartha Sarma . P. . . 52570 1 3 Jayantika Bhowmick . . . . 52570 1 4 Raghavan Varadarajan . . . . 52570 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52570 _Assembly.ID 1 _Assembly.Name 'CcdB_G100T in complex - molecule B' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 CcdB_G100T 1 $entity_1 . . yes native yes yes . . . 52570 1 2 CcdA-c 2 $entity_2 . . no native no no . . . 52570 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52570 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQFKVYTYKRESRYRLFVDV QSDIIDTPGRRMVIPLASAR LLSDKVSRELYPVVHIGDES WRMMTTDMASVPVSVIGEEV ADLSHRENDIKNAINLMFWT I ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 201-301 _Entity.Polymer_author_seq_details '101 residues long polypeptide with G100T mutation (sequence numbering 201-301)' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G100T _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11751.541 _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 1 201 MET . 52570 1 2 202 GLN . 52570 1 3 203 PHE . 52570 1 4 204 LYS . 52570 1 5 205 VAL . 52570 1 6 206 TYR . 52570 1 7 207 THR . 52570 1 8 208 TYR . 52570 1 9 209 LYS . 52570 1 10 210 ARG . 52570 1 11 211 GLU . 52570 1 12 212 SER . 52570 1 13 213 ARG . 52570 1 14 214 TYR . 52570 1 15 215 ARG . 52570 1 16 216 LEU . 52570 1 17 217 PHE . 52570 1 18 218 VAL . 52570 1 19 219 ASP . 52570 1 20 220 VAL . 52570 1 21 221 GLN . 52570 1 22 222 SER . 52570 1 23 223 ASP . 52570 1 24 224 ILE . 52570 1 25 225 ILE . 52570 1 26 226 ASP . 52570 1 27 227 THR . 52570 1 28 228 PRO . 52570 1 29 229 GLY . 52570 1 30 230 ARG . 52570 1 31 231 ARG . 52570 1 32 232 MET . 52570 1 33 233 VAL . 52570 1 34 234 ILE . 52570 1 35 235 PRO . 52570 1 36 236 LEU . 52570 1 37 237 ALA . 52570 1 38 238 SER . 52570 1 39 239 ALA . 52570 1 40 240 ARG . 52570 1 41 241 LEU . 52570 1 42 242 LEU . 52570 1 43 243 SER . 52570 1 44 244 ASP . 52570 1 45 245 LYS . 52570 1 46 246 VAL . 52570 1 47 247 SER . 52570 1 48 248 ARG . 52570 1 49 249 GLU . 52570 1 50 250 LEU . 52570 1 51 251 TYR . 52570 1 52 252 PRO . 52570 1 53 253 VAL . 52570 1 54 254 VAL . 52570 1 55 255 HIS . 52570 1 56 256 ILE . 52570 1 57 257 GLY . 52570 1 58 258 ASP . 52570 1 59 259 GLU . 52570 1 60 260 SER . 52570 1 61 261 TRP . 52570 1 62 262 ARG . 52570 1 63 263 MET . 52570 1 64 264 MET . 52570 1 65 265 THR . 52570 1 66 266 THR . 52570 1 67 267 ASP . 52570 1 68 268 MET . 52570 1 69 269 ALA . 52570 1 70 270 SER . 52570 1 71 271 VAL . 52570 1 72 272 PRO . 52570 1 73 273 VAL . 52570 1 74 274 SER . 52570 1 75 275 VAL . 52570 1 76 276 ILE . 52570 1 77 277 GLY . 52570 1 78 278 GLU . 52570 1 79 279 GLU . 52570 1 80 280 VAL . 52570 1 81 281 ALA . 52570 1 82 282 ASP . 52570 1 83 283 LEU . 52570 1 84 284 SER . 52570 1 85 285 HIS . 52570 1 86 286 ARG . 52570 1 87 287 GLU . 52570 1 88 288 ASN . 52570 1 89 289 ASP . 52570 1 90 290 ILE . 52570 1 91 291 LYS . 52570 1 92 292 ASN . 52570 1 93 293 ALA . 52570 1 94 294 ILE . 52570 1 95 295 ASN . 52570 1 96 296 LEU . 52570 1 97 297 MET . 52570 1 98 298 PHE . 52570 1 99 299 TRP . 52570 1 100 300 THR . 52570 1 101 301 ILE . 52570 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52570 1 . GLN 2 2 52570 1 . PHE 3 3 52570 1 . LYS 4 4 52570 1 . VAL 5 5 52570 1 . TYR 6 6 52570 1 . THR 7 7 52570 1 . TYR 8 8 52570 1 . LYS 9 9 52570 1 . ARG 10 10 52570 1 . GLU 11 11 52570 1 . SER 12 12 52570 1 . ARG 13 13 52570 1 . TYR 14 14 52570 1 . ARG 15 15 52570 1 . LEU 16 16 52570 1 . PHE 17 17 52570 1 . VAL 18 18 52570 1 . ASP 19 19 52570 1 . VAL 20 20 52570 1 . GLN 21 21 52570 1 . SER 22 22 52570 1 . ASP 23 23 52570 1 . ILE 24 24 52570 1 . ILE 25 25 52570 1 . ASP 26 26 52570 1 . THR 27 27 52570 1 . PRO 28 28 52570 1 . GLY 29 29 52570 1 . ARG 30 30 52570 1 . ARG 31 31 52570 1 . MET 32 32 52570 1 . VAL 33 33 52570 1 . ILE 34 34 52570 1 . PRO 35 35 52570 1 . LEU 36 36 52570 1 . ALA 37 37 52570 1 . SER 38 38 52570 1 . ALA 39 39 52570 1 . ARG 40 40 52570 1 . LEU 41 41 52570 1 . LEU 42 42 52570 1 . SER 43 43 52570 1 . ASP 44 44 52570 1 . LYS 45 45 52570 1 . VAL 46 46 52570 1 . SER 47 47 52570 1 . ARG 48 48 52570 1 . GLU 49 49 52570 1 . LEU 50 50 52570 1 . TYR 51 51 52570 1 . PRO 52 52 52570 1 . VAL 53 53 52570 1 . VAL 54 54 52570 1 . HIS 55 55 52570 1 . ILE 56 56 52570 1 . GLY 57 57 52570 1 . ASP 58 58 52570 1 . GLU 59 59 52570 1 . SER 60 60 52570 1 . TRP 61 61 52570 1 . ARG 62 62 52570 1 . MET 63 63 52570 1 . MET 64 64 52570 1 . THR 65 65 52570 1 . THR 66 66 52570 1 . ASP 67 67 52570 1 . MET 68 68 52570 1 . ALA 69 69 52570 1 . SER 70 70 52570 1 . VAL 71 71 52570 1 . PRO 72 72 52570 1 . VAL 73 73 52570 1 . SER 74 74 52570 1 . VAL 75 75 52570 1 . ILE 76 76 52570 1 . GLY 77 77 52570 1 . GLU 78 78 52570 1 . GLU 79 79 52570 1 . VAL 80 80 52570 1 . ALA 81 81 52570 1 . ASP 82 82 52570 1 . LEU 83 83 52570 1 . SER 84 84 52570 1 . HIS 85 85 52570 1 . ARG 86 86 52570 1 . GLU 87 87 52570 1 . ASN 88 88 52570 1 . ASP 89 89 52570 1 . ILE 90 90 52570 1 . LYS 91 91 52570 1 . ASN 92 92 52570 1 . ALA 93 93 52570 1 . ILE 94 94 52570 1 . ASN 95 95 52570 1 . LEU 96 96 52570 1 . MET 97 97 52570 1 . PHE 98 98 52570 1 . TRP 99 99 52570 1 . THR 100 100 52570 1 . ILE 101 101 52570 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52570 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; EGMAEVARFIEMNGSFADEN RDW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 50-72 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 'c-terminal toxin binding part of CcdA antitoxin(UniProtKB:P62552)' _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 . GLU . 52570 2 2 . GLY . 52570 2 3 . MET . 52570 2 4 . ALA . 52570 2 5 . GLU . 52570 2 6 . VAL . 52570 2 7 . ALA . 52570 2 8 . ARG . 52570 2 9 . PHE . 52570 2 10 . ILE . 52570 2 11 . GLU . 52570 2 12 . MET . 52570 2 13 . ASN . 52570 2 14 . GLY . 52570 2 15 . SER . 52570 2 16 . PHE . 52570 2 17 . ALA . 52570 2 18 . ASP . 52570 2 19 . GLU . 52570 2 20 . ASN . 52570 2 21 . ARG . 52570 2 22 . ASP . 52570 2 23 . TRP . 52570 2 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 . GLU 1 1 52570 2 . GLY 2 2 52570 2 . MET 3 3 52570 2 . ALA 4 4 52570 2 . GLU 5 5 52570 2 . VAL 6 6 52570 2 . ALA 7 7 52570 2 . ARG 8 8 52570 2 . PHE 9 9 52570 2 . ILE 10 10 52570 2 . GLU 11 11 52570 2 . MET 12 12 52570 2 . ASN 13 13 52570 2 . GLY 14 14 52570 2 . SER 15 15 52570 2 . PHE 16 16 52570 2 . ALA 17 17 52570 2 . ASP 18 18 52570 2 . GLU 19 19 52570 2 . ASN 20 20 52570 2 . ARG 21 21 52570 2 . ASP 22 22 52570 2 . TRP 23 23 52570 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52570 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . ccd . 52570 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52570 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'E. coli Bl21(DE3)' . . plasmid . . pET-15b . . . 52570 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52570 _Sample.ID 1 _Sample.Name '2D 13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; buffer condition - 10mM HEPES, pH 7, 1mM EDTA concentration 800uM ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CcdB_G100T in complex - molecule B' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 800 . . uM . . . . 52570 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 52570 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52570 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 52570 _Sample_condition_list.ID 1 _Sample_condition_list.Name '25 deg C temperature, pH 7' _Sample_condition_list.Details '10mM HEPES, 1mM EDTA, pH 7' 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 pH 7 . pH 52570 1 pressure 1 . atm 52570 1 temperature 298 . K 52570 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52570 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data acquisition' . 52570 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52570 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 52570 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52570 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52570 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52570 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 600MHz' _NMR_spectrometer.Details 'cryogenically cooled cold-probe fitted with a pulsed field gradient (z-axis only) accessory' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DDS2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52570 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52570 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52570 1 3 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52570 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52570 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . 52570 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 . . . . . 52570 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 52570 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52570 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shift_list_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52570 1 2 '3D HNCACB' . . . 52570 1 3 '3D HN(CO)CACB' . . . 52570 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52570 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLN CA C 13 59.145 0.001 . 1 . . . . . 202 GLN CA . 52570 1 2 . 1 . 1 2 2 GLN CB C 13 26.725 0.018 . 1 . . . . . 202 GLN CB . 52570 1 3 . 1 . 1 3 3 PHE H H 1 9.538 0.003 . 1 . . . . . 203 PHE H . 52570 1 4 . 1 . 1 3 3 PHE CA C 13 58.965 0.000 . 1 . . . . . 203 PHE CA . 52570 1 5 . 1 . 1 3 3 PHE CB C 13 35.330 0.000 . 1 . . . . . 203 PHE CB . 52570 1 6 . 1 . 1 3 3 PHE N N 15 116.155 0.030 . 1 . . . . . 203 PHE N . 52570 1 7 . 1 . 1 4 4 LYS CA C 13 54.351 0.001 . 1 . . . . . 204 LYS CA . 52570 1 8 . 1 . 1 4 4 LYS CB C 13 31.992 0.002 . 1 . . . . . 204 LYS CB . 52570 1 9 . 1 . 1 5 5 VAL H H 1 8.234 0.001 . 1 . . . . . 205 VAL H . 52570 1 10 . 1 . 1 5 5 VAL CA C 13 59.542 0.046 . 1 . . . . . 205 VAL CA . 52570 1 11 . 1 . 1 5 5 VAL CB C 13 31.653 0.109 . 1 . . . . . 205 VAL CB . 52570 1 12 . 1 . 1 5 5 VAL N N 15 120.412 0.014 . 1 . . . . . 205 VAL N . 52570 1 13 . 1 . 1 6 6 TYR H H 1 8.901 0.005 . 1 . . . . . 206 TYR H . 52570 1 14 . 1 . 1 6 6 TYR CA C 13 55.602 0.077 . 1 . . . . . 206 TYR CA . 52570 1 15 . 1 . 1 6 6 TYR CB C 13 43.032 0.026 . 1 . . . . . 206 TYR CB . 52570 1 16 . 1 . 1 6 6 TYR N N 15 124.541 0.012 . 1 . . . . . 206 TYR N . 52570 1 17 . 1 . 1 7 7 THR H H 1 7.916 0.002 . 1 . . . . . 207 THR H . 52570 1 18 . 1 . 1 7 7 THR CA C 13 60.963 0.000 . 1 . . . . . 207 THR CA . 52570 1 19 . 1 . 1 7 7 THR CB C 13 69.313 0.000 . 1 . . . . . 207 THR CB . 52570 1 20 . 1 . 1 7 7 THR N N 15 110.149 0.020 . 1 . . . . . 207 THR N . 52570 1 21 . 1 . 1 8 8 TYR CA C 13 52.143 0.165 . 1 . . . . . 208 TYR CA . 52570 1 22 . 1 . 1 8 8 TYR CB C 13 39.538 0.027 . 1 . . . . . 208 TYR CB . 52570 1 23 . 1 . 1 9 9 LYS H H 1 8.824 0.003 . 1 . . . . . 209 LYS H . 52570 1 24 . 1 . 1 9 9 LYS CA C 13 56.348 0.064 . 1 . . . . . 209 LYS CA . 52570 1 25 . 1 . 1 9 9 LYS CB C 13 30.780 0.054 . 1 . . . . . 209 LYS CB . 52570 1 26 . 1 . 1 9 9 LYS N N 15 126.292 0.035 . 1 . . . . . 209 LYS N . 52570 1 27 . 1 . 1 10 10 ARG H H 1 6.191 0.003 . 1 . . . . . 210 ARG H . 52570 1 28 . 1 . 1 10 10 ARG CA C 13 54.290 0.116 . 1 . . . . . 210 ARG CA . 52570 1 29 . 1 . 1 10 10 ARG CB C 13 31.499 0.014 . 1 . . . . . 210 ARG CB . 52570 1 30 . 1 . 1 10 10 ARG N N 15 117.196 0.012 . 1 . . . . . 210 ARG N . 52570 1 31 . 1 . 1 11 11 GLU H H 1 8.310 0.004 . 1 . . . . . 211 GLU H . 52570 1 32 . 1 . 1 11 11 GLU CA C 13 56.585 0.000 . 1 . . . . . 211 GLU CA . 52570 1 33 . 1 . 1 11 11 GLU CB C 13 28.274 0.014 . 1 . . . . . 211 GLU CB . 52570 1 34 . 1 . 1 11 11 GLU N N 15 122.201 0.040 . 1 . . . . . 211 GLU N . 52570 1 35 . 1 . 1 12 12 SER H H 1 7.967 0.001 . 1 . . . . . 212 SER H . 52570 1 36 . 1 . 1 12 12 SER CA C 13 56.403 0.006 . 1 . . . . . 212 SER CA . 52570 1 37 . 1 . 1 12 12 SER CB C 13 62.414 0.109 . 1 . . . . . 212 SER CB . 52570 1 38 . 1 . 1 12 12 SER N N 15 120.178 0.007 . 1 . . . . . 212 SER N . 52570 1 39 . 1 . 1 13 13 ARG H H 1 8.976 0.002 . 1 . . . . . 213 ARG H . 52570 1 40 . 1 . 1 13 13 ARG CA C 13 57.302 0.063 . 1 . . . . . 213 ARG CA . 52570 1 41 . 1 . 1 13 13 ARG CB C 13 28.557 0.014 . 1 . . . . . 213 ARG CB . 52570 1 42 . 1 . 1 13 13 ARG N N 15 123.196 0.010 . 1 . . . . . 213 ARG N . 52570 1 43 . 1 . 1 14 14 TYR H H 1 8.871 0.002 . 1 . . . . . 214 TYR H . 52570 1 44 . 1 . 1 14 14 TYR CA C 13 58.649 0.063 . 1 . . . . . 214 TYR CA . 52570 1 45 . 1 . 1 14 14 TYR CB C 13 38.505 0.048 . 1 . . . . . 214 TYR CB . 52570 1 46 . 1 . 1 14 14 TYR N N 15 119.467 0.011 . 1 . . . . . 214 TYR N . 52570 1 47 . 1 . 1 15 15 ARG H H 1 10.038 0.003 . 1 . . . . . 215 ARG H . 52570 1 48 . 1 . 1 15 15 ARG CA C 13 55.833 0.104 . 1 . . . . . 215 ARG CA . 52570 1 49 . 1 . 1 15 15 ARG CB C 13 31.634 0.000 . 1 . . . . . 215 ARG CB . 52570 1 50 . 1 . 1 15 15 ARG N N 15 118.564 0.038 . 1 . . . . . 215 ARG N . 52570 1 51 . 1 . 1 16 16 LEU H H 1 7.555 0.003 . 1 . . . . . 216 LEU H . 52570 1 52 . 1 . 1 16 16 LEU CA C 13 52.425 0.063 . 1 . . . . . 216 LEU CA . 52570 1 53 . 1 . 1 16 16 LEU CB C 13 48.067 0.007 . 1 . . . . . 216 LEU CB . 52570 1 54 . 1 . 1 16 16 LEU N N 15 118.175 0.014 . 1 . . . . . 216 LEU N . 52570 1 55 . 1 . 1 17 17 PHE H H 1 7.946 0.002 . 1 . . . . . 217 PHE H . 52570 1 56 . 1 . 1 17 17 PHE CA C 13 54.717 0.034 . 1 . . . . . 217 PHE CA . 52570 1 57 . 1 . 1 17 17 PHE CB C 13 41.128 0.018 . 1 . . . . . 217 PHE CB . 52570 1 58 . 1 . 1 17 17 PHE N N 15 111.411 0.012 . 1 . . . . . 217 PHE N . 52570 1 59 . 1 . 1 18 18 VAL H H 1 9.486 0.004 . 1 . . . . . 218 VAL H . 52570 1 60 . 1 . 1 18 18 VAL CA C 13 58.101 0.086 . 1 . . . . . 218 VAL CA . 52570 1 61 . 1 . 1 18 18 VAL CB C 13 34.033 0.049 . 1 . . . . . 218 VAL CB . 52570 1 62 . 1 . 1 18 18 VAL N N 15 118.413 0.033 . 1 . . . . . 218 VAL N . 52570 1 63 . 1 . 1 19 19 ASP H H 1 9.086 0.003 . 1 . . . . . 219 ASP H . 52570 1 64 . 1 . 1 19 19 ASP CA C 13 54.175 0.000 . 1 . . . . . 219 ASP CA . 52570 1 65 . 1 . 1 19 19 ASP CB C 13 41.033 0.000 . 1 . . . . . 219 ASP CB . 52570 1 66 . 1 . 1 19 19 ASP N N 15 130.021 0.053 . 1 . . . . . 219 ASP N . 52570 1 67 . 1 . 1 21 21 GLN H H 1 7.938 0.000 . 1 . . . . . 221 GLN H . 52570 1 68 . 1 . 1 21 21 GLN CA C 13 55.435 0.000 . 1 . . . . . 221 GLN CA . 52570 1 69 . 1 . 1 21 21 GLN CB C 13 28.912 0.000 . 1 . . . . . 221 GLN CB . 52570 1 70 . 1 . 1 21 21 GLN N N 15 126.736 0.000 . 1 . . . . . 221 GLN N . 52570 1 71 . 1 . 1 22 22 SER H H 1 8.027 0.000 . 1 . . . . . 222 SER H . 52570 1 72 . 1 . 1 22 22 SER CA C 13 58.142 0.086 . 1 . . . . . 222 SER CA . 52570 1 73 . 1 . 1 22 22 SER CB C 13 63.011 0.123 . 1 . . . . . 222 SER CB . 52570 1 74 . 1 . 1 22 22 SER N N 15 114.504 0.000 . 1 . . . . . 222 SER N . 52570 1 75 . 1 . 1 23 23 ASP H H 1 8.918 0.003 . 1 . . . . . 223 ASP H . 52570 1 76 . 1 . 1 23 23 ASP CA C 13 56.279 0.054 . 1 . . . . . 223 ASP CA . 52570 1 77 . 1 . 1 23 23 ASP CB C 13 40.306 0.074 . 1 . . . . . 223 ASP CB . 52570 1 78 . 1 . 1 23 23 ASP N N 15 126.092 0.028 . 1 . . . . . 223 ASP N . 52570 1 79 . 1 . 1 24 24 ILE H H 1 8.119 0.007 . 1 . . . . . 224 ILE H . 52570 1 80 . 1 . 1 24 24 ILE CA C 13 60.366 0.027 . 1 . . . . . 224 ILE CA . 52570 1 81 . 1 . 1 24 24 ILE CB C 13 37.117 0.027 . 1 . . . . . 224 ILE CB . 52570 1 82 . 1 . 1 24 24 ILE N N 15 116.094 0.039 . 1 . . . . . 224 ILE N . 52570 1 83 . 1 . 1 25 25 ILE H H 1 6.622 0.011 . 1 . . . . . 225 ILE H . 52570 1 84 . 1 . 1 25 25 ILE CA C 13 56.971 0.044 . 1 . . . . . 225 ILE CA . 52570 1 85 . 1 . 1 25 25 ILE CB C 13 34.304 0.021 . 1 . . . . . 225 ILE CB . 52570 1 86 . 1 . 1 25 25 ILE N N 15 121.879 0.019 . 1 . . . . . 225 ILE N . 52570 1 87 . 1 . 1 26 26 ASP H H 1 8.241 0.002 . 1 . . . . . 226 ASP H . 52570 1 88 . 1 . 1 26 26 ASP CA C 13 52.053 0.082 . 1 . . . . . 226 ASP CA . 52570 1 89 . 1 . 1 26 26 ASP CB C 13 40.834 0.048 . 1 . . . . . 226 ASP CB . 52570 1 90 . 1 . 1 26 26 ASP N N 15 127.274 0.022 . 1 . . . . . 226 ASP N . 52570 1 91 . 1 . 1 27 27 THR H H 1 7.941 0.006 . 1 . . . . . 227 THR H . 52570 1 92 . 1 . 1 27 27 THR CA C 13 53.712 0.000 . 1 . . . . . 227 THR CA . 52570 1 93 . 1 . 1 27 27 THR CB C 13 68.499 0.000 . 1 . . . . . 227 THR CB . 52570 1 94 . 1 . 1 27 27 THR N N 15 114.217 0.010 . 1 . . . . . 227 THR N . 52570 1 95 . 1 . 1 29 29 GLY CA C 13 45.288 0.007 . 1 . . . . . 229 GLY CA . 52570 1 96 . 1 . 1 30 30 ARG H H 1 8.361 0.002 . 1 . . . . . 230 ARG H . 52570 1 97 . 1 . 1 30 30 ARG CA C 13 55.885 0.088 . 1 . . . . . 230 ARG CA . 52570 1 98 . 1 . 1 30 30 ARG CB C 13 35.823 0.026 . 1 . . . . . 230 ARG CB . 52570 1 99 . 1 . 1 30 30 ARG N N 15 122.447 0.013 . 1 . . . . . 230 ARG N . 52570 1 100 . 1 . 1 31 31 ARG H H 1 8.204 0.001 . 1 . . . . . 231 ARG H . 52570 1 101 . 1 . 1 31 31 ARG CA C 13 53.001 0.022 . 1 . . . . . 231 ARG CA . 52570 1 102 . 1 . 1 31 31 ARG CB C 13 32.146 0.004 . 1 . . . . . 231 ARG CB . 52570 1 103 . 1 . 1 31 31 ARG N N 15 116.237 0.006 . 1 . . . . . 231 ARG N . 52570 1 104 . 1 . 1 32 32 MET H H 1 8.206 0.003 . 1 . . . . . 232 MET H . 52570 1 105 . 1 . 1 32 32 MET CA C 13 54.764 0.031 . 1 . . . . . 232 MET CA . 52570 1 106 . 1 . 1 32 32 MET CB C 13 31.808 0.000 . 1 . . . . . 232 MET CB . 52570 1 107 . 1 . 1 32 32 MET N N 15 120.927 0.026 . 1 . . . . . 232 MET N . 52570 1 108 . 1 . 1 33 33 VAL H H 1 8.663 0.006 . 1 . . . . . 233 VAL H . 52570 1 109 . 1 . 1 33 33 VAL CA C 13 57.869 0.074 . 1 . . . . . 233 VAL CA . 52570 1 110 . 1 . 1 33 33 VAL CB C 13 34.816 0.000 . 1 . . . . . 233 VAL CB . 52570 1 111 . 1 . 1 33 33 VAL N N 15 118.811 0.036 . 1 . . . . . 233 VAL N . 52570 1 112 . 1 . 1 34 34 ILE H H 1 9.030 0.004 . 1 . . . . . 234 ILE H . 52570 1 113 . 1 . 1 34 34 ILE CA C 13 57.662 0.000 . 1 . . . . . 234 ILE CA . 52570 1 114 . 1 . 1 34 34 ILE CB C 13 40.378 0.000 . 1 . . . . . 234 ILE CB . 52570 1 115 . 1 . 1 34 34 ILE N N 15 116.530 0.040 . 1 . . . . . 234 ILE N . 52570 1 116 . 1 . 1 35 35 PRO CA C 13 61.700 0.125 . 1 . . . . . 235 PRO CA . 52570 1 117 . 1 . 1 35 35 PRO CB C 13 29.424 0.069 . 1 . . . . . 235 PRO CB . 52570 1 118 . 1 . 1 36 36 LEU H H 1 7.700 0.002 . 1 . . . . . 236 LEU H . 52570 1 119 . 1 . 1 36 36 LEU CA C 13 52.158 0.108 . 1 . . . . . 236 LEU CA . 52570 1 120 . 1 . 1 36 36 LEU CB C 13 42.594 0.063 . 1 . . . . . 236 LEU CB . 52570 1 121 . 1 . 1 36 36 LEU N N 15 117.161 0.007 . 1 . . . . . 236 LEU N . 52570 1 122 . 1 . 1 37 37 ALA H H 1 9.115 0.003 . 1 . . . . . 237 ALA H . 52570 1 123 . 1 . 1 37 37 ALA CA C 13 49.205 0.133 . 1 . . . . . 237 ALA CA . 52570 1 124 . 1 . 1 37 37 ALA CB C 13 22.149 0.078 . 1 . . . . . 237 ALA CB . 52570 1 125 . 1 . 1 37 37 ALA N N 15 122.765 0.027 . 1 . . . . . 237 ALA N . 52570 1 126 . 1 . 1 38 38 SER H H 1 9.182 0.003 . 1 . . . . . 238 SER H . 52570 1 127 . 1 . 1 38 38 SER CA C 13 59.058 0.000 . 1 . . . . . 238 SER CA . 52570 1 128 . 1 . 1 38 38 SER CB C 13 62.010 0.000 . 1 . . . . . 238 SER CB . 52570 1 129 . 1 . 1 38 38 SER N N 15 118.406 0.040 . 1 . . . . . 238 SER N . 52570 1 130 . 1 . 1 39 39 ALA CA C 13 54.298 0.000 . 1 . . . . . 239 ALA CA . 52570 1 131 . 1 . 1 39 39 ALA CB C 13 16.648 0.000 . 1 . . . . . 239 ALA CB . 52570 1 132 . 1 . 1 40 40 ARG H H 1 7.765 0.005 . 1 . . . . . 240 ARG H . 52570 1 133 . 1 . 1 40 40 ARG CA C 13 56.620 0.076 . 1 . . . . . 240 ARG CA . 52570 1 134 . 1 . 1 40 40 ARG CB C 13 28.561 0.015 . 1 . . . . . 240 ARG CB . 52570 1 135 . 1 . 1 40 40 ARG N N 15 114.158 0.046 . 1 . . . . . 240 ARG N . 52570 1 136 . 1 . 1 41 41 LEU H H 1 7.401 0.004 . 1 . . . . . 241 LEU H . 52570 1 137 . 1 . 1 41 41 LEU CA C 13 54.513 0.084 . 1 . . . . . 241 LEU CA . 52570 1 138 . 1 . 1 41 41 LEU CB C 13 41.189 0.134 . 1 . . . . . 241 LEU CB . 52570 1 139 . 1 . 1 41 41 LEU N N 15 116.691 0.043 . 1 . . . . . 241 LEU N . 52570 1 140 . 1 . 1 42 42 LEU H H 1 7.157 0.003 . 1 . . . . . 242 LEU H . 52570 1 141 . 1 . 1 42 42 LEU CA C 13 52.655 0.047 . 1 . . . . . 242 LEU CA . 52570 1 142 . 1 . 1 42 42 LEU CB C 13 43.998 0.029 . 1 . . . . . 242 LEU CB . 52570 1 143 . 1 . 1 42 42 LEU N N 15 119.062 0.048 . 1 . . . . . 242 LEU N . 52570 1 144 . 1 . 1 43 43 SER H H 1 10.017 0.003 . 1 . . . . . 243 SER H . 52570 1 145 . 1 . 1 43 43 SER CA C 13 58.226 0.000 . 1 . . . . . 243 SER CA . 52570 1 146 . 1 . 1 43 43 SER CB C 13 63.800 0.000 . 1 . . . . . 243 SER CB . 52570 1 147 . 1 . 1 43 43 SER N N 15 120.722 0.018 . 1 . . . . . 243 SER N . 52570 1 148 . 1 . 1 47 47 SER CA C 13 58.067 0.000 . 1 . . . . . 247 SER CA . 52570 1 149 . 1 . 1 47 47 SER CB C 13 63.701 0.000 . 1 . . . . . 247 SER CB . 52570 1 150 . 1 . 1 48 48 ARG H H 1 9.295 0.006 . 1 . . . . . 248 ARG H . 52570 1 151 . 1 . 1 48 48 ARG CA C 13 56.713 0.013 . 1 . . . . . 248 ARG CA . 52570 1 152 . 1 . 1 48 48 ARG CB C 13 29.116 0.037 . 1 . . . . . 248 ARG CB . 52570 1 153 . 1 . 1 48 48 ARG N N 15 129.869 0.056 . 1 . . . . . 248 ARG N . 52570 1 154 . 1 . 1 49 49 GLU H H 1 7.876 0.002 . 1 . . . . . 249 GLU H . 52570 1 155 . 1 . 1 49 49 GLU CA C 13 57.965 0.178 . 1 . . . . . 249 GLU CA . 52570 1 156 . 1 . 1 49 49 GLU CB C 13 29.028 0.024 . 1 . . . . . 249 GLU CB . 52570 1 157 . 1 . 1 49 49 GLU N N 15 117.729 0.016 . 1 . . . . . 249 GLU N . 52570 1 158 . 1 . 1 50 50 LEU H H 1 7.046 0.004 . 1 . . . . . 250 LEU H . 52570 1 159 . 1 . 1 50 50 LEU CA C 13 54.597 0.017 . 1 . . . . . 250 LEU CA . 52570 1 160 . 1 . 1 50 50 LEU CB C 13 42.136 0.140 . 1 . . . . . 250 LEU CB . 52570 1 161 . 1 . 1 50 50 LEU N N 15 115.676 0.059 . 1 . . . . . 250 LEU N . 52570 1 162 . 1 . 1 51 51 TYR H H 1 7.296 0.003 . 1 . . . . . 251 TYR H . 52570 1 163 . 1 . 1 51 51 TYR CA C 13 53.878 0.000 . 1 . . . . . 251 TYR CA . 52570 1 164 . 1 . 1 51 51 TYR CB C 13 36.271 0.000 . 1 . . . . . 251 TYR CB . 52570 1 165 . 1 . 1 51 51 TYR N N 15 114.218 0.010 . 1 . . . . . 251 TYR N . 52570 1 166 . 1 . 1 52 52 PRO CA C 13 63.325 0.005 . 1 . . . . . 252 PRO CA . 52570 1 167 . 1 . 1 52 52 PRO CB C 13 31.063 0.000 . 1 . . . . . 252 PRO CB . 52570 1 168 . 1 . 1 53 53 VAL H H 1 8.583 0.006 . 1 . . . . . 253 VAL H . 52570 1 169 . 1 . 1 53 53 VAL CA C 13 60.554 0.024 . 1 . . . . . 253 VAL CA . 52570 1 170 . 1 . 1 53 53 VAL CB C 13 31.580 0.125 . 1 . . . . . 253 VAL CB . 52570 1 171 . 1 . 1 53 53 VAL N N 15 120.608 0.027 . 1 . . . . . 253 VAL N . 52570 1 172 . 1 . 1 54 54 VAL H H 1 9.514 0.001 . 1 . . . . . 254 VAL H . 52570 1 173 . 1 . 1 54 54 VAL CA C 13 58.238 0.000 . 1 . . . . . 254 VAL CA . 52570 1 174 . 1 . 1 54 54 VAL CB C 13 33.838 0.000 . 1 . . . . . 254 VAL CB . 52570 1 175 . 1 . 1 54 54 VAL N N 15 121.503 0.014 . 1 . . . . . 254 VAL N . 52570 1 176 . 1 . 1 55 55 HIS CA C 13 55.778 0.106 . 1 . . . . . 255 HIS CA . 52570 1 177 . 1 . 1 55 55 HIS CB C 13 31.530 0.007 . 1 . . . . . 255 HIS CB . 52570 1 178 . 1 . 1 56 56 ILE H H 1 8.642 0.002 . 1 . . . . . 256 ILE H . 52570 1 179 . 1 . 1 56 56 ILE CA C 13 60.514 0.000 . 1 . . . . . 256 ILE CA . 52570 1 180 . 1 . 1 56 56 ILE CB C 13 39.226 0.000 . 1 . . . . . 256 ILE CB . 52570 1 181 . 1 . 1 56 56 ILE N N 15 123.724 0.012 . 1 . . . . . 256 ILE N . 52570 1 182 . 1 . 1 58 58 ASP CA C 13 53.903 0.002 . 1 . . . . . 258 ASP CA . 52570 1 183 . 1 . 1 58 58 ASP CB C 13 40.338 0.004 . 1 . . . . . 258 ASP CB . 52570 1 184 . 1 . 1 59 59 GLU H H 1 7.783 0.002 . 1 . . . . . 259 GLU H . 52570 1 185 . 1 . 1 59 59 GLU CA C 13 54.771 0.018 . 1 . . . . . 259 GLU CA . 52570 1 186 . 1 . 1 59 59 GLU CB C 13 32.779 0.035 . 1 . . . . . 259 GLU CB . 52570 1 187 . 1 . 1 59 59 GLU N N 15 118.754 0.019 . 1 . . . . . 259 GLU N . 52570 1 188 . 1 . 1 60 60 SER H H 1 8.125 0.002 . 1 . . . . . 260 SER H . 52570 1 189 . 1 . 1 60 60 SER CA C 13 56.545 0.076 . 1 . . . . . 260 SER CA . 52570 1 190 . 1 . 1 60 60 SER CB C 13 63.893 0.014 . 1 . . . . . 260 SER CB . 52570 1 191 . 1 . 1 60 60 SER N N 15 114.933 0.009 . 1 . . . . . 260 SER N . 52570 1 192 . 1 . 1 61 61 TRP H H 1 9.353 0.002 . 1 . . . . . 261 TRP H . 52570 1 193 . 1 . 1 61 61 TRP CA C 13 55.767 0.100 . 1 . . . . . 261 TRP CA . 52570 1 194 . 1 . 1 61 61 TRP CB C 13 32.941 0.051 . 1 . . . . . 261 TRP CB . 52570 1 195 . 1 . 1 61 61 TRP N N 15 124.123 0.007 . 1 . . . . . 261 TRP N . 52570 1 196 . 1 . 1 62 62 ARG H H 1 9.979 0.001 . 1 . . . . . 262 ARG H . 52570 1 197 . 1 . 1 62 62 ARG CA C 13 53.213 0.047 . 1 . . . . . 262 ARG CA . 52570 1 198 . 1 . 1 62 62 ARG CB C 13 31.948 0.005 . 1 . . . . . 262 ARG CB . 52570 1 199 . 1 . 1 62 62 ARG N N 15 120.399 0.027 . 1 . . . . . 262 ARG N . 52570 1 200 . 1 . 1 63 63 MET H H 1 8.964 0.002 . 1 . . . . . 263 MET H . 52570 1 201 . 1 . 1 63 63 MET CA C 13 55.331 0.036 . 1 . . . . . 263 MET CA . 52570 1 202 . 1 . 1 63 63 MET CB C 13 32.765 0.058 . 1 . . . . . 263 MET CB . 52570 1 203 . 1 . 1 63 63 MET N N 15 122.080 0.008 . 1 . . . . . 263 MET N . 52570 1 204 . 1 . 1 64 64 MET H H 1 8.416 0.002 . 1 . . . . . 264 MET H . 52570 1 205 . 1 . 1 64 64 MET CA C 13 51.475 0.038 . 1 . . . . . 264 MET CA . 52570 1 206 . 1 . 1 64 64 MET CB C 13 26.284 0.010 . 1 . . . . . 264 MET CB . 52570 1 207 . 1 . 1 64 64 MET N N 15 124.249 0.027 . 1 . . . . . 264 MET N . 52570 1 208 . 1 . 1 65 65 THR H H 1 8.449 0.002 . 1 . . . . . 265 THR H . 52570 1 209 . 1 . 1 65 65 THR CA C 13 66.311 0.083 . 1 . . . . . 265 THR CA . 52570 1 210 . 1 . 1 65 65 THR CB C 13 69.170 0.149 . 1 . . . . . 265 THR CB . 52570 1 211 . 1 . 1 65 65 THR N N 15 119.821 0.022 . 1 . . . . . 265 THR N . 52570 1 212 . 1 . 1 66 66 THR H H 1 6.409 0.006 . 1 . . . . . 266 THR H . 52570 1 213 . 1 . 1 66 66 THR CA C 13 62.003 0.017 . 1 . . . . . 266 THR CA . 52570 1 214 . 1 . 1 66 66 THR CB C 13 67.134 0.120 . 1 . . . . . 266 THR CB . 52570 1 215 . 1 . 1 66 66 THR N N 15 100.555 0.027 . 1 . . . . . 266 THR N . 52570 1 216 . 1 . 1 67 67 ASP H H 1 8.313 0.004 . 1 . . . . . 267 ASP H . 52570 1 217 . 1 . 1 67 67 ASP CA C 13 53.743 0.196 . 1 . . . . . 267 ASP CA . 52570 1 218 . 1 . 1 67 67 ASP CB C 13 40.531 0.007 . 1 . . . . . 267 ASP CB . 52570 1 219 . 1 . 1 67 67 ASP N N 15 123.096 0.045 . 1 . . . . . 267 ASP N . 52570 1 220 . 1 . 1 68 68 MET H H 1 7.272 0.003 . 1 . . . . . 268 MET H . 52570 1 221 . 1 . 1 68 68 MET CA C 13 56.580 0.075 . 1 . . . . . 268 MET CA . 52570 1 222 . 1 . 1 68 68 MET CB C 13 33.850 0.029 . 1 . . . . . 268 MET CB . 52570 1 223 . 1 . 1 68 68 MET N N 15 117.793 0.009 . 1 . . . . . 268 MET N . 52570 1 224 . 1 . 1 69 69 ALA H H 1 9.095 0.002 . 1 . . . . . 269 ALA H . 52570 1 225 . 1 . 1 69 69 ALA CA C 13 51.448 0.000 . 1 . . . . . 269 ALA CA . 52570 1 226 . 1 . 1 69 69 ALA CB C 13 21.782 0.000 . 1 . . . . . 269 ALA CB . 52570 1 227 . 1 . 1 69 69 ALA N N 15 125.458 0.009 . 1 . . . . . 269 ALA N . 52570 1 228 . 1 . 1 70 70 SER CA C 13 56.064 0.000 . 1 . . . . . 270 SER CA . 52570 1 229 . 1 . 1 70 70 SER CB C 13 62.852 0.026 . 1 . . . . . 270 SER CB . 52570 1 230 . 1 . 1 71 71 VAL H H 1 8.597 0.003 . 1 . . . . . 271 VAL H . 52570 1 231 . 1 . 1 71 71 VAL CA C 13 55.828 0.000 . 1 . . . . . 271 VAL CA . 52570 1 232 . 1 . 1 71 71 VAL CB C 13 31.407 0.000 . 1 . . . . . 271 VAL CB . 52570 1 233 . 1 . 1 71 71 VAL N N 15 116.875 0.033 . 1 . . . . . 271 VAL N . 52570 1 234 . 1 . 1 72 72 PRO CA C 13 60.504 0.049 . 1 . . . . . 272 PRO CA . 52570 1 235 . 1 . 1 72 72 PRO CB C 13 31.209 0.001 . 1 . . . . . 272 PRO CB . 52570 1 236 . 1 . 1 73 73 VAL H H 1 8.187 0.003 . 1 . . . . . 273 VAL H . 52570 1 237 . 1 . 1 73 73 VAL CA C 13 63.857 0.000 . 1 . . . . . 273 VAL CA . 52570 1 238 . 1 . 1 73 73 VAL CB C 13 30.634 0.000 . 1 . . . . . 273 VAL CB . 52570 1 239 . 1 . 1 73 73 VAL N N 15 117.314 0.012 . 1 . . . . . 273 VAL N . 52570 1 240 . 1 . 1 74 74 SER CA C 13 59.554 0.007 . 1 . . . . . 274 SER CA . 52570 1 241 . 1 . 1 74 74 SER CB C 13 61.635 0.001 . 1 . . . . . 274 SER CB . 52570 1 242 . 1 . 1 75 75 VAL H H 1 7.693 0.002 . 1 . . . . . 275 VAL H . 52570 1 243 . 1 . 1 75 75 VAL CA C 13 60.166 0.153 . 1 . . . . . 275 VAL CA . 52570 1 244 . 1 . 1 75 75 VAL CB C 13 30.496 0.052 . 1 . . . . . 275 VAL CB . 52570 1 245 . 1 . 1 75 75 VAL N N 15 112.511 0.020 . 1 . . . . . 275 VAL N . 52570 1 246 . 1 . 1 76 76 ILE H H 1 7.686 0.007 . 1 . . . . . 276 ILE H . 52570 1 247 . 1 . 1 76 76 ILE CA C 13 62.788 0.054 . 1 . . . . . 276 ILE CA . 52570 1 248 . 1 . 1 76 76 ILE CB C 13 36.236 0.048 . 1 . . . . . 276 ILE CB . 52570 1 249 . 1 . 1 76 76 ILE N N 15 124.212 0.027 . 1 . . . . . 276 ILE N . 52570 1 250 . 1 . 1 77 77 GLY H H 1 8.763 0.002 . 1 . . . . . 277 GLY H . 52570 1 251 . 1 . 1 77 77 GLY CA C 13 43.727 0.087 . 1 . . . . . 277 GLY CA . 52570 1 252 . 1 . 1 77 77 GLY N N 15 118.077 0.028 . 1 . . . . . 277 GLY N . 52570 1 253 . 1 . 1 78 78 GLU H H 1 8.086 0.004 . 1 . . . . . 278 GLU H . 52570 1 254 . 1 . 1 78 78 GLU CA C 13 55.645 0.000 . 1 . . . . . 278 GLU CA . 52570 1 255 . 1 . 1 78 78 GLU CB C 13 30.006 0.000 . 1 . . . . . 278 GLU CB . 52570 1 256 . 1 . 1 78 78 GLU N N 15 120.432 0.059 . 1 . . . . . 278 GLU N . 52570 1 257 . 1 . 1 79 79 GLU CA C 13 55.702 0.061 . 1 . . . . . 279 GLU CA . 52570 1 258 . 1 . 1 79 79 GLU CB C 13 29.699 0.057 . 1 . . . . . 279 GLU CB . 52570 1 259 . 1 . 1 80 80 VAL H H 1 9.043 0.002 . 1 . . . . . 280 VAL H . 52570 1 260 . 1 . 1 80 80 VAL CA C 13 60.994 0.000 . 1 . . . . . 280 VAL CA . 52570 1 261 . 1 . 1 80 80 VAL CB C 13 33.402 0.000 . 1 . . . . . 280 VAL CB . 52570 1 262 . 1 . 1 80 80 VAL N N 15 121.924 0.014 . 1 . . . . . 280 VAL N . 52570 1 263 . 1 . 1 82 82 ASP CA C 13 53.039 0.000 . 1 . . . . . 282 ASP CA . 52570 1 264 . 1 . 1 82 82 ASP CB C 13 43.116 0.012 . 1 . . . . . 282 ASP CB . 52570 1 265 . 1 . 1 83 83 LEU H H 1 9.112 0.000 . 1 . . . . . 283 LEU H . 52570 1 266 . 1 . 1 83 83 LEU CA C 13 52.950 0.000 . 1 . . . . . 283 LEU CA . 52570 1 267 . 1 . 1 83 83 LEU CB C 13 40.804 0.000 . 1 . . . . . 283 LEU CB . 52570 1 268 . 1 . 1 83 83 LEU N N 15 124.259 0.001 . 1 . . . . . 283 LEU N . 52570 1 269 . 1 . 1 85 85 HIS CA C 13 57.651 0.000 . 1 . . . . . 285 HIS CA . 52570 1 270 . 1 . 1 85 85 HIS CB C 13 28.182 0.000 . 1 . . . . . 285 HIS CB . 52570 1 271 . 1 . 1 86 86 ARG H H 1 7.690 0.000 . 1 . . . . . 286 ARG H . 52570 1 272 . 1 . 1 86 86 ARG CA C 13 51.144 0.070 . 1 . . . . . 286 ARG CA . 52570 1 273 . 1 . 1 86 86 ARG CB C 13 24.981 0.053 . 1 . . . . . 286 ARG CB . 52570 1 274 . 1 . 1 86 86 ARG N N 15 119.258 0.001 . 1 . . . . . 286 ARG N . 52570 1 275 . 1 . 1 87 87 GLU H H 1 7.020 0.002 . 1 . . . . . 287 GLU H . 52570 1 276 . 1 . 1 87 87 GLU CA C 13 59.357 0.000 . 1 . . . . . 287 GLU CA . 52570 1 277 . 1 . 1 87 87 GLU CB C 13 28.307 0.000 . 1 . . . . . 287 GLU CB . 52570 1 278 . 1 . 1 87 87 GLU N N 15 120.012 0.021 . 1 . . . . . 287 GLU N . 52570 1 279 . 1 . 1 90 90 ILE CA C 13 65.626 0.019 . 1 . . . . . 290 ILE CA . 52570 1 280 . 1 . 1 90 90 ILE CB C 13 37.206 0.013 . 1 . . . . . 290 ILE CB . 52570 1 281 . 1 . 1 91 91 LYS H H 1 8.580 0.002 . 1 . . . . . 291 LYS H . 52570 1 282 . 1 . 1 91 91 LYS CA C 13 58.711 0.065 . 1 . . . . . 291 LYS CA . 52570 1 283 . 1 . 1 91 91 LYS CB C 13 30.681 0.102 . 1 . . . . . 291 LYS CB . 52570 1 284 . 1 . 1 91 91 LYS N N 15 118.492 0.013 . 1 . . . . . 291 LYS N . 52570 1 285 . 1 . 1 92 92 ASN H H 1 7.933 0.004 . 1 . . . . . 292 ASN H . 52570 1 286 . 1 . 1 92 92 ASN CA C 13 55.738 0.000 . 1 . . . . . 292 ASN CA . 52570 1 287 . 1 . 1 92 92 ASN CB C 13 37.706 0.000 . 1 . . . . . 292 ASN CB . 52570 1 288 . 1 . 1 92 92 ASN N N 15 115.228 0.023 . 1 . . . . . 292 ASN N . 52570 1 289 . 1 . 1 93 93 ALA H H 1 7.206 0.000 . 1 . . . . . 293 ALA H . 52570 1 290 . 1 . 1 93 93 ALA CA C 13 55.113 0.076 . 1 . . . . . 293 ALA CA . 52570 1 291 . 1 . 1 93 93 ALA CB C 13 17.534 0.034 . 1 . . . . . 293 ALA CB . 52570 1 292 . 1 . 1 93 93 ALA N N 15 122.136 0.000 . 1 . . . . . 293 ALA N . 52570 1 293 . 1 . 1 94 94 ILE H H 1 7.500 0.003 . 1 . . . . . 294 ILE H . 52570 1 294 . 1 . 1 94 94 ILE CA C 13 65.075 0.000 . 1 . . . . . 294 ILE CA . 52570 1 295 . 1 . 1 94 94 ILE CB C 13 37.764 0.000 . 1 . . . . . 294 ILE CB . 52570 1 296 . 1 . 1 94 94 ILE N N 15 115.214 0.045 . 1 . . . . . 294 ILE N . 52570 1 297 . 1 . 1 95 95 ASN CA C 13 55.336 0.000 . 1 . . . . . 295 ASN CA . 52570 1 298 . 1 . 1 95 95 ASN CB C 13 37.569 0.000 . 1 . . . . . 295 ASN CB . 52570 1 299 . 1 . 1 96 96 LEU H H 1 7.910 0.003 . 1 . . . . . 296 LEU H . 52570 1 300 . 1 . 1 96 96 LEU CA C 13 56.733 0.073 . 1 . . . . . 296 LEU CA . 52570 1 301 . 1 . 1 96 96 LEU CB C 13 41.460 0.027 . 1 . . . . . 296 LEU CB . 52570 1 302 . 1 . 1 96 96 LEU N N 15 120.379 0.026 . 1 . . . . . 296 LEU N . 52570 1 303 . 1 . 1 97 97 MET H H 1 7.119 0.003 . 1 . . . . . 297 MET H . 52570 1 304 . 1 . 1 97 97 MET CA C 13 58.254 0.131 . 1 . . . . . 297 MET CA . 52570 1 305 . 1 . 1 97 97 MET CB C 13 31.168 0.047 . 1 . . . . . 297 MET CB . 52570 1 306 . 1 . 1 97 97 MET N N 15 114.758 0.044 . 1 . . . . . 297 MET N . 52570 1 307 . 1 . 1 98 98 PHE H H 1 6.818 0.003 . 1 . . . . . 298 PHE H . 52570 1 308 . 1 . 1 98 98 PHE CA C 13 58.246 0.000 . 1 . . . . . 298 PHE CA . 52570 1 309 . 1 . 1 98 98 PHE CB C 13 38.084 0.000 . 1 . . . . . 298 PHE CB . 52570 1 310 . 1 . 1 98 98 PHE N N 15 112.027 0.051 . 1 . . . . . 298 PHE N . 52570 1 311 . 1 . 1 99 99 TRP CA C 13 55.624 0.000 . 1 . . . . . 299 TRP CA . 52570 1 312 . 1 . 1 99 99 TRP CB C 13 30.080 0.000 . 1 . . . . . 299 TRP CB . 52570 1 313 . 1 . 1 100 100 THR H H 1 7.883 0.004 . 1 . . . . . 300 THR H . 52570 1 314 . 1 . 1 100 100 THR CA C 13 63.222 0.099 . 1 . . . . . 300 THR CA . 52570 1 315 . 1 . 1 100 100 THR CB C 13 68.758 0.064 . 1 . . . . . 300 THR CB . 52570 1 316 . 1 . 1 100 100 THR N N 15 118.491 0.040 . 1 . . . . . 300 THR N . 52570 1 317 . 1 . 1 101 101 ILE H H 1 7.830 0.001 . 1 . . . . . 301 ILE H . 52570 1 318 . 1 . 1 101 101 ILE CA C 13 62.555 0.000 . 1 . . . . . 301 ILE CA . 52570 1 319 . 1 . 1 101 101 ILE CB C 13 39.264 0.000 . 1 . . . . . 301 ILE CB . 52570 1 320 . 1 . 1 101 101 ILE N N 15 129.535 0.010 . 1 . . . . . 301 ILE N . 52570 1 stop_ save_