data_50592 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50592 _Entry.Title ; Slow disulfide bridge formation in the folded CH2 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-22 _Entry.Accession_date 2020-11-22 _Entry.Last_release_date 2020-11-23 _Entry.Original_release_date 2020-11-23 _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 Rieko Ishima . . . 0000-0002-3418-0922 50592 2 John Persons . D. . 0000-0002-0663-3330 50592 3 Zhaoyong Xi . . . . 50592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 50592 '15N chemical shifts' 85 50592 '1H chemical shifts' 85 50592 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-03 2020-11-22 update BMRB 'update entry citation' 50592 1 . . 2021-06-30 2020-11-22 original author 'original release' 50592 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50592 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34107549 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The reduced form of the antibody CH2 domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 9 _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 1895 _Citation.Page_last 1903 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Zhaoyong Xi Z. . . . 50592 1 2 Xianglei Liu X. . . . 50592 1 3 Rui Lin R. . . . 50592 1 4 John Persons J. D. . . 50592 1 5 Tatiana Ilina T. V. . . 50592 1 6 Wei Li W. . . . 50592 1 7 Dimiter Dimitrov D. S. . . 50592 1 8 Rieko Ishima R. . . . 50592 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antibody, NMR, CH2, thermal denaturation, disulfide-bridge formation' 50592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50592 _Assembly.ID 1 _Assembly.Name CH2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CH2 1 $entity_1 . . yes native no no . . . 50592 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 87 87 SG . . . 261 CYS SG . . . 321 CYS SG 50592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50592 _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 ; SGGPSVFLFPPKPKDTLMIS RTPEVTCVVVDVSHEDPEVK FNWYVDGVEVHNAKTKPREE QYNSTYRVVSVLTVLHQDWL NGKEYKCKVSNKALPAPIEK TISKAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 235 SER . 50592 1 2 236 GLY . 50592 1 3 237 GLY . 50592 1 4 238 PRO . 50592 1 5 239 SER . 50592 1 6 240 VAL . 50592 1 7 241 PHE . 50592 1 8 242 LEU . 50592 1 9 243 PHE . 50592 1 10 244 PRO . 50592 1 11 245 PRO . 50592 1 12 246 LYS . 50592 1 13 247 PRO . 50592 1 14 248 LYS . 50592 1 15 249 ASP . 50592 1 16 250 THR . 50592 1 17 251 LEU . 50592 1 18 252 MET . 50592 1 19 253 ILE . 50592 1 20 254 SER . 50592 1 21 255 ARG . 50592 1 22 256 THR . 50592 1 23 257 PRO . 50592 1 24 258 GLU . 50592 1 25 259 VAL . 50592 1 26 260 THR . 50592 1 27 261 CYS . 50592 1 28 262 VAL . 50592 1 29 263 VAL . 50592 1 30 264 VAL . 50592 1 31 265 ASP . 50592 1 32 266 VAL . 50592 1 33 267 SER . 50592 1 34 268 HIS . 50592 1 35 269 GLU . 50592 1 36 270 ASP . 50592 1 37 271 PRO . 50592 1 38 272 GLU . 50592 1 39 273 VAL . 50592 1 40 274 LYS . 50592 1 41 275 PHE . 50592 1 42 276 ASN . 50592 1 43 277 TRP . 50592 1 44 278 TYR . 50592 1 45 279 VAL . 50592 1 46 280 ASP . 50592 1 47 281 GLY . 50592 1 48 282 VAL . 50592 1 49 283 GLU . 50592 1 50 284 VAL . 50592 1 51 285 HIS . 50592 1 52 286 ASN . 50592 1 53 287 ALA . 50592 1 54 288 LYS . 50592 1 55 289 THR . 50592 1 56 290 LYS . 50592 1 57 291 PRO . 50592 1 58 292 ARG . 50592 1 59 293 GLU . 50592 1 60 294 GLU . 50592 1 61 295 GLN . 50592 1 62 296 TYR . 50592 1 63 297 ASN . 50592 1 64 298 SER . 50592 1 65 299 THR . 50592 1 66 300 TYR . 50592 1 67 301 ARG . 50592 1 68 302 VAL . 50592 1 69 303 VAL . 50592 1 70 304 SER . 50592 1 71 305 VAL . 50592 1 72 306 LEU . 50592 1 73 307 THR . 50592 1 74 308 VAL . 50592 1 75 309 LEU . 50592 1 76 310 HIS . 50592 1 77 311 GLN . 50592 1 78 312 ASP . 50592 1 79 313 TRP . 50592 1 80 314 LEU . 50592 1 81 315 ASN . 50592 1 82 316 GLY . 50592 1 83 317 LYS . 50592 1 84 318 GLU . 50592 1 85 319 TYR . 50592 1 86 320 LYS . 50592 1 87 321 CYS . 50592 1 88 322 LYS . 50592 1 89 323 VAL . 50592 1 90 324 SER . 50592 1 91 325 ASN . 50592 1 92 326 LYS . 50592 1 93 327 ALA . 50592 1 94 328 LEU . 50592 1 95 329 PRO . 50592 1 96 330 ALA . 50592 1 97 331 PRO . 50592 1 98 332 ILE . 50592 1 99 333 GLU . 50592 1 100 334 LYS . 50592 1 101 335 THR . 50592 1 102 336 ILE . 50592 1 103 337 SER . 50592 1 104 338 LYS . 50592 1 105 339 ALA . 50592 1 106 340 LYS . 50592 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 . SER 1 1 50592 1 . GLY 2 2 50592 1 . GLY 3 3 50592 1 . PRO 4 4 50592 1 . SER 5 5 50592 1 . VAL 6 6 50592 1 . PHE 7 7 50592 1 . LEU 8 8 50592 1 . PHE 9 9 50592 1 . PRO 10 10 50592 1 . PRO 11 11 50592 1 . LYS 12 12 50592 1 . PRO 13 13 50592 1 . LYS 14 14 50592 1 . ASP 15 15 50592 1 . THR 16 16 50592 1 . LEU 17 17 50592 1 . MET 18 18 50592 1 . ILE 19 19 50592 1 . SER 20 20 50592 1 . ARG 21 21 50592 1 . THR 22 22 50592 1 . PRO 23 23 50592 1 . GLU 24 24 50592 1 . VAL 25 25 50592 1 . THR 26 26 50592 1 . CYS 27 27 50592 1 . VAL 28 28 50592 1 . VAL 29 29 50592 1 . VAL 30 30 50592 1 . ASP 31 31 50592 1 . VAL 32 32 50592 1 . SER 33 33 50592 1 . HIS 34 34 50592 1 . GLU 35 35 50592 1 . ASP 36 36 50592 1 . PRO 37 37 50592 1 . GLU 38 38 50592 1 . VAL 39 39 50592 1 . LYS 40 40 50592 1 . PHE 41 41 50592 1 . ASN 42 42 50592 1 . TRP 43 43 50592 1 . TYR 44 44 50592 1 . VAL 45 45 50592 1 . ASP 46 46 50592 1 . GLY 47 47 50592 1 . VAL 48 48 50592 1 . GLU 49 49 50592 1 . VAL 50 50 50592 1 . HIS 51 51 50592 1 . ASN 52 52 50592 1 . ALA 53 53 50592 1 . LYS 54 54 50592 1 . THR 55 55 50592 1 . LYS 56 56 50592 1 . PRO 57 57 50592 1 . ARG 58 58 50592 1 . GLU 59 59 50592 1 . GLU 60 60 50592 1 . GLN 61 61 50592 1 . TYR 62 62 50592 1 . ASN 63 63 50592 1 . SER 64 64 50592 1 . THR 65 65 50592 1 . TYR 66 66 50592 1 . ARG 67 67 50592 1 . VAL 68 68 50592 1 . VAL 69 69 50592 1 . SER 70 70 50592 1 . VAL 71 71 50592 1 . LEU 72 72 50592 1 . THR 73 73 50592 1 . VAL 74 74 50592 1 . LEU 75 75 50592 1 . HIS 76 76 50592 1 . GLN 77 77 50592 1 . ASP 78 78 50592 1 . TRP 79 79 50592 1 . LEU 80 80 50592 1 . ASN 81 81 50592 1 . GLY 82 82 50592 1 . LYS 83 83 50592 1 . GLU 84 84 50592 1 . TYR 85 85 50592 1 . LYS 86 86 50592 1 . CYS 87 87 50592 1 . LYS 88 88 50592 1 . VAL 89 89 50592 1 . SER 90 90 50592 1 . ASN 91 91 50592 1 . LYS 92 92 50592 1 . ALA 93 93 50592 1 . LEU 94 94 50592 1 . PRO 95 95 50592 1 . ALA 96 96 50592 1 . PRO 97 97 50592 1 . ILE 98 98 50592 1 . GLU 99 99 50592 1 . LYS 100 100 50592 1 . THR 101 101 50592 1 . ILE 102 102 50592 1 . SER 103 103 50592 1 . LYS 104 104 50592 1 . ALA 105 105 50592 1 . LYS 106 106 50592 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50592 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . L251R . . . . . . . . . . . 50592 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 50592 _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 'Rosetta 2(DE3)' HB2151 . plasmid . . pET28a . . . 50592 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50592 _Sample.ID 1 _Sample.Name CH2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 CH2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.25 . . mM . . . . 50592 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50592 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50592 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50592 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 50592 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _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 pH 7.0 . pH 50592 1 pressure 1 . atm 50592 1 temperature 298 . K 50592 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50592 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50592 1 'data analysis' . 50592 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50592 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50592 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50592 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50592 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50592 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50592 4 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 50592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 900' _NMR_spectrometer.Details '5mm triple resonance, Z-axis gradient cry-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50592 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50592 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50592 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50592 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 50592 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50592 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50592 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50592 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 50592 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.008 _Assigned_chem_shift_list.Chem_shift_13C_err 0.024 _Assigned_chem_shift_list.Chem_shift_15N_err 0.048 _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' . . . 50592 1 2 '3D HNCA' . . . 50592 1 3 '3D HNCACB' . . . 50592 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 $software_1 . . 50592 1 2 $software_2 . . 50592 1 3 $software_3 . . 50592 1 4 $software_4 . . 50592 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 GLY CA C 13 45.372 0.3 . 1 . . . . . 236 GLY CA . 50592 1 2 . 1 . 1 3 3 GLY H H 1 8.192 0.01 . 1 . . . . . 237 GLY H . 50592 1 3 . 1 . 1 3 3 GLY CA C 13 44.397 0.3 . 1 . . . . . 237 GLY CA . 50592 1 4 . 1 . 1 3 3 GLY N N 15 109.053 0.1 . 1 . . . . . 237 GLY N . 50592 1 5 . 1 . 1 4 4 PRO CA C 13 63.09 0.3 . 1 . . . . . 238 PRO CA . 50592 1 6 . 1 . 1 4 4 PRO CB C 13 32.874 0.3 . 1 . . . . . 238 PRO CB . 50592 1 7 . 1 . 1 5 5 SER H H 1 8.135 0.01 . 1 . . . . . 239 SER H . 50592 1 8 . 1 . 1 5 5 SER CA C 13 57.781 0.3 . 1 . . . . . 239 SER CA . 50592 1 9 . 1 . 1 5 5 SER CB C 13 65.707 0.3 . 1 . . . . . 239 SER CB . 50592 1 10 . 1 . 1 5 5 SER N N 15 114.277 0.1 . 1 . . . . . 239 SER N . 50592 1 11 . 1 . 1 6 6 VAL H H 1 8.1 0.01 . 1 . . . . . 240 VAL H . 50592 1 12 . 1 . 1 6 6 VAL CA C 13 61.555 0.3 . 1 . . . . . 240 VAL CA . 50592 1 13 . 1 . 1 6 6 VAL CB C 13 34.885 0.3 . 1 . . . . . 240 VAL CB . 50592 1 14 . 1 . 1 6 6 VAL N N 15 121.695 0.1 . 1 . . . . . 240 VAL N . 50592 1 15 . 1 . 1 7 7 PHE H H 1 9.334 0.01 . 1 . . . . . 241 PHE H . 50592 1 16 . 1 . 1 7 7 PHE CA C 13 56.273 0.3 . 1 . . . . . 241 PHE CA . 50592 1 17 . 1 . 1 7 7 PHE CB C 13 43.614 0.3 . 1 . . . . . 241 PHE CB . 50592 1 18 . 1 . 1 7 7 PHE N N 15 125.548 0.1 . 1 . . . . . 241 PHE N . 50592 1 19 . 1 . 1 8 8 LEU H H 1 8.365 0.01 . 1 . . . . . 242 LEU H . 50592 1 20 . 1 . 1 8 8 LEU CA C 13 53.422 0.3 . 1 . . . . . 242 LEU CA . 50592 1 21 . 1 . 1 8 8 LEU CB C 13 45.923 0.3 . 1 . . . . . 242 LEU CB . 50592 1 22 . 1 . 1 8 8 LEU N N 15 123.213 0.1 . 1 . . . . . 242 LEU N . 50592 1 23 . 1 . 1 9 9 PHE H H 1 9.459 0.01 . 1 . . . . . 243 PHE H . 50592 1 24 . 1 . 1 9 9 PHE CA C 13 54.827 0.3 . 1 . . . . . 243 PHE CA . 50592 1 25 . 1 . 1 9 9 PHE CB C 13 40.534 0.3 . 1 . . . . . 243 PHE CB . 50592 1 26 . 1 . 1 9 9 PHE N N 15 123.3 0.1 . 1 . . . . . 243 PHE N . 50592 1 27 . 1 . 1 15 15 ASP H H 1 7.656 0.01 . 1 . . . . . 249 ASP H . 50592 1 28 . 1 . 1 15 15 ASP CA C 13 55.732 0.3 . 1 . . . . . 249 ASP CA . 50592 1 29 . 1 . 1 15 15 ASP CB C 13 40.772 0.3 . 1 . . . . . 249 ASP CB . 50592 1 30 . 1 . 1 15 15 ASP N N 15 118.356 0.1 . 1 . . . . . 249 ASP N . 50592 1 31 . 1 . 1 16 16 THR H H 1 7.532 0.01 . 1 . . . . . 250 THR H . 50592 1 32 . 1 . 1 16 16 THR CA C 13 63.502 0.3 . 1 . . . . . 250 THR CA . 50592 1 33 . 1 . 1 16 16 THR CB C 13 69.284 0.3 . 1 . . . . . 250 THR CB . 50592 1 34 . 1 . 1 16 16 THR N N 15 107.706 0.1 . 1 . . . . . 250 THR N . 50592 1 35 . 1 . 1 17 17 LEU H H 1 7.504 0.01 . 1 . . . . . 251 LEU H . 50592 1 36 . 1 . 1 17 17 LEU CA C 13 55.68 0.3 . 1 . . . . . 251 LEU CA . 50592 1 37 . 1 . 1 17 17 LEU CB C 13 43.113 0.3 . 1 . . . . . 251 LEU CB . 50592 1 38 . 1 . 1 17 17 LEU N N 15 120.004 0.1 . 1 . . . . . 251 LEU N . 50592 1 39 . 1 . 1 18 18 MET H H 1 7.503 0.01 . 1 . . . . . 252 MET H . 50592 1 40 . 1 . 1 18 18 MET CA C 13 55.037 0.3 . 1 . . . . . 252 MET CA . 50592 1 41 . 1 . 1 18 18 MET CB C 13 33.83 0.3 . 1 . . . . . 252 MET CB . 50592 1 42 . 1 . 1 18 18 MET N N 15 118.032 0.1 . 1 . . . . . 252 MET N . 50592 1 43 . 1 . 1 19 19 ILE H H 1 8.202 0.01 . 1 . . . . . 253 ILE H . 50592 1 44 . 1 . 1 19 19 ILE CA C 13 62.521 0.3 . 1 . . . . . 253 ILE CA . 50592 1 45 . 1 . 1 19 19 ILE CB C 13 38.532 0.3 . 1 . . . . . 253 ILE CB . 50592 1 46 . 1 . 1 19 19 ILE N N 15 122.115 0.1 . 1 . . . . . 253 ILE N . 50592 1 47 . 1 . 1 20 20 SER H H 1 7.856 0.01 . 1 . . . . . 254 SER H . 50592 1 48 . 1 . 1 20 20 SER CA C 13 58.47 0.3 . 1 . . . . . 254 SER CA . 50592 1 49 . 1 . 1 20 20 SER CB C 13 63.235 0.3 . 1 . . . . . 254 SER CB . 50592 1 50 . 1 . 1 20 20 SER N N 15 114.16 0.1 . 1 . . . . . 254 SER N . 50592 1 51 . 1 . 1 21 21 ARG H H 1 7.932 0.01 . 1 . . . . . 255 ARG H . 50592 1 52 . 1 . 1 21 21 ARG CA C 13 55.567 0.3 . 1 . . . . . 255 ARG CA . 50592 1 53 . 1 . 1 21 21 ARG CB C 13 31.655 0.3 . 1 . . . . . 255 ARG CB . 50592 1 54 . 1 . 1 21 21 ARG N N 15 122.814 0.1 . 1 . . . . . 255 ARG N . 50592 1 55 . 1 . 1 22 22 THR H H 1 8.398 0.01 . 1 . . . . . 256 THR H . 50592 1 56 . 1 . 1 22 22 THR CA C 13 59.029 0.3 . 1 . . . . . 256 THR CA . 50592 1 57 . 1 . 1 22 22 THR CB C 13 69.894 0.3 . 1 . . . . . 256 THR CB . 50592 1 58 . 1 . 1 22 22 THR N N 15 115.844 0.1 . 1 . . . . . 256 THR N . 50592 1 59 . 1 . 1 23 23 PRO CA C 13 61.921 0.3 . 1 . . . . . 257 PRO CA . 50592 1 60 . 1 . 1 23 23 PRO CB C 13 31.57 0.3 . 1 . . . . . 257 PRO CB . 50592 1 61 . 1 . 1 24 24 GLU H H 1 7.781 0.01 . 1 . . . . . 258 GLU H . 50592 1 62 . 1 . 1 24 24 GLU CA C 13 54.066 0.3 . 1 . . . . . 258 GLU CA . 50592 1 63 . 1 . 1 24 24 GLU CB C 13 32.959 0.3 . 1 . . . . . 258 GLU CB . 50592 1 64 . 1 . 1 24 24 GLU N N 15 117.911 0.1 . 1 . . . . . 258 GLU N . 50592 1 65 . 1 . 1 25 25 VAL H H 1 8.542 0.01 . 1 . . . . . 259 VAL H . 50592 1 66 . 1 . 1 25 25 VAL CA C 13 61.221 0.3 . 1 . . . . . 259 VAL CA . 50592 1 67 . 1 . 1 25 25 VAL CB C 13 32.967 0.3 . 1 . . . . . 259 VAL CB . 50592 1 68 . 1 . 1 25 25 VAL N N 15 121.805 0.1 . 1 . . . . . 259 VAL N . 50592 1 69 . 1 . 1 26 26 THR H H 1 8.041 0.01 . 1 . . . . . 260 THR H . 50592 1 70 . 1 . 1 26 26 THR CA C 13 62.137 0.3 . 1 . . . . . 260 THR CA . 50592 1 71 . 1 . 1 26 26 THR CB C 13 71.247 0.3 . 1 . . . . . 260 THR CB . 50592 1 72 . 1 . 1 26 26 THR N N 15 119.823 0.1 . 1 . . . . . 260 THR N . 50592 1 73 . 1 . 1 27 27 CYS H H 1 9.994 0.01 . 1 . . . . . 261 CYS H . 50592 1 74 . 1 . 1 27 27 CYS CA C 13 57.082 0.3 . 1 . . . . . 261 CYS CA . 50592 1 75 . 1 . 1 27 27 CYS CB C 13 29.662 0.3 . 1 . . . . . 261 CYS CB . 50592 1 76 . 1 . 1 27 27 CYS N N 15 128.61 0.1 . 1 . . . . . 261 CYS N . 50592 1 77 . 1 . 1 28 28 VAL H H 1 9.371 0.01 . 1 . . . . . 262 VAL H . 50592 1 78 . 1 . 1 28 28 VAL CA C 13 61.772 0.3 . 1 . . . . . 262 VAL CA . 50592 1 79 . 1 . 1 28 28 VAL CB C 13 34.995 0.3 . 1 . . . . . 262 VAL CB . 50592 1 80 . 1 . 1 28 28 VAL N N 15 128.813 0.1 . 1 . . . . . 262 VAL N . 50592 1 81 . 1 . 1 29 29 VAL H H 1 9.343 0.01 . 1 . . . . . 263 VAL H . 50592 1 82 . 1 . 1 29 29 VAL CA C 13 60.632 0.3 . 1 . . . . . 263 VAL CA . 50592 1 83 . 1 . 1 29 29 VAL CB C 13 32.963 0.3 . 1 . . . . . 263 VAL CB . 50592 1 84 . 1 . 1 29 29 VAL N N 15 128.545 0.1 . 1 . . . . . 263 VAL N . 50592 1 85 . 1 . 1 30 30 VAL H H 1 8.862 0.01 . 1 . . . . . 264 VAL H . 50592 1 86 . 1 . 1 30 30 VAL CA C 13 59.096 0.3 . 1 . . . . . 264 VAL CA . 50592 1 87 . 1 . 1 30 30 VAL CB C 13 34.824 0.3 . 1 . . . . . 264 VAL CB . 50592 1 88 . 1 . 1 30 30 VAL N N 15 118.632 0.1 . 1 . . . . . 264 VAL N . 50592 1 89 . 1 . 1 33 33 SER H H 1 8.509 0.01 . 1 . . . . . 267 SER H . 50592 1 90 . 1 . 1 33 33 SER CA C 13 58.081 0.3 . 1 . . . . . 267 SER CA . 50592 1 91 . 1 . 1 33 33 SER CB C 13 64.679 0.3 . 1 . . . . . 267 SER CB . 50592 1 92 . 1 . 1 33 33 SER N N 15 123.14 0.1 . 1 . . . . . 267 SER N . 50592 1 93 . 1 . 1 34 34 HIS H H 1 8.682 0.01 . 1 . . . . . 268 HIS H . 50592 1 94 . 1 . 1 34 34 HIS CA C 13 58.037 0.3 . 1 . . . . . 268 HIS CA . 50592 1 95 . 1 . 1 34 34 HIS CB C 13 29.91 0.3 . 1 . . . . . 268 HIS CB . 50592 1 96 . 1 . 1 34 34 HIS N N 15 119.188 0.1 . 1 . . . . . 268 HIS N . 50592 1 97 . 1 . 1 35 35 GLU H H 1 8.248 0.01 . 1 . . . . . 269 GLU H . 50592 1 98 . 1 . 1 35 35 GLU CA C 13 58.666 0.3 . 1 . . . . . 269 GLU CA . 50592 1 99 . 1 . 1 35 35 GLU CB C 13 29.91 0.3 . 1 . . . . . 269 GLU CB . 50592 1 100 . 1 . 1 35 35 GLU N N 15 116.486 0.1 . 1 . . . . . 269 GLU N . 50592 1 101 . 1 . 1 36 36 ASP H H 1 7.249 0.01 . 1 . . . . . 270 ASP H . 50592 1 102 . 1 . 1 36 36 ASP CA C 13 52.253 0.3 . 1 . . . . . 270 ASP CA . 50592 1 103 . 1 . 1 36 36 ASP CB C 13 42.593 0.3 . 1 . . . . . 270 ASP CB . 50592 1 104 . 1 . 1 36 36 ASP N N 15 116.423 0.1 . 1 . . . . . 270 ASP N . 50592 1 105 . 1 . 1 38 38 GLU H H 1 8.545 0.01 . 1 . . . . . 272 GLU H . 50592 1 106 . 1 . 1 38 38 GLU CA C 13 56.693 0.3 . 1 . . . . . 272 GLU CA . 50592 1 107 . 1 . 1 38 38 GLU CB C 13 30.83 0.3 . 1 . . . . . 272 GLU CB . 50592 1 108 . 1 . 1 38 38 GLU N N 15 123.653 0.1 . 1 . . . . . 272 GLU N . 50592 1 109 . 1 . 1 40 40 LYS H H 1 8.222 0.01 . 1 . . . . . 274 LYS H . 50592 1 110 . 1 . 1 40 40 LYS CA C 13 54.38 0.3 . 1 . . . . . 274 LYS CA . 50592 1 111 . 1 . 1 40 40 LYS CB C 13 34.527 0.3 . 1 . . . . . 274 LYS CB . 50592 1 112 . 1 . 1 40 40 LYS N N 15 127.08 0.1 . 1 . . . . . 274 LYS N . 50592 1 113 . 1 . 1 41 41 PHE H H 1 8.631 0.01 . 1 . . . . . 275 PHE H . 50592 1 114 . 1 . 1 41 41 PHE CA C 13 56.762 0.3 . 1 . . . . . 275 PHE CA . 50592 1 115 . 1 . 1 41 41 PHE CB C 13 41.835 0.3 . 1 . . . . . 275 PHE CB . 50592 1 116 . 1 . 1 41 41 PHE N N 15 121.013 0.1 . 1 . . . . . 275 PHE N . 50592 1 117 . 1 . 1 42 42 ASN H H 1 9.002 0.01 . 1 . . . . . 276 ASN H . 50592 1 118 . 1 . 1 42 42 ASN CA C 13 53.506 0.3 . 1 . . . . . 276 ASN CA . 50592 1 119 . 1 . 1 42 42 ASN CB C 13 42.929 0.3 . 1 . . . . . 276 ASN CB . 50592 1 120 . 1 . 1 42 42 ASN N N 15 121.479 0.1 . 1 . . . . . 276 ASN N . 50592 1 121 . 1 . 1 43 43 TRP H H 1 8.963 0.01 . 1 . . . . . 277 TRP H . 50592 1 122 . 1 . 1 43 43 TRP CA C 13 56.33 0.3 . 1 . . . . . 277 TRP CA . 50592 1 123 . 1 . 1 43 43 TRP CB C 13 34.069 0.3 . 1 . . . . . 277 TRP CB . 50592 1 124 . 1 . 1 43 43 TRP N N 15 123.912 0.1 . 1 . . . . . 277 TRP N . 50592 1 125 . 1 . 1 44 44 TYR H H 1 9.6 0.01 . 1 . . . . . 278 TYR H . 50592 1 126 . 1 . 1 44 44 TYR CA C 13 55.894 0.3 . 1 . . . . . 278 TYR CA . 50592 1 127 . 1 . 1 44 44 TYR CB C 13 41.974 0.3 . 1 . . . . . 278 TYR CB . 50592 1 128 . 1 . 1 44 44 TYR N N 15 117.03 0.1 . 1 . . . . . 278 TYR N . 50592 1 129 . 1 . 1 45 45 VAL H H 1 8.9 0.01 . 1 . . . . . 279 VAL H . 50592 1 130 . 1 . 1 45 45 VAL CA C 13 61.246 0.3 . 1 . . . . . 279 VAL CA . 50592 1 131 . 1 . 1 45 45 VAL CB C 13 33.333 0.3 . 1 . . . . . 279 VAL CB . 50592 1 132 . 1 . 1 45 45 VAL N N 15 121.396 0.1 . 1 . . . . . 279 VAL N . 50592 1 133 . 1 . 1 46 46 ASP H H 1 9.887 0.01 . 1 . . . . . 280 ASP H . 50592 1 134 . 1 . 1 46 46 ASP CA C 13 55.653 0.3 . 1 . . . . . 280 ASP CA . 50592 1 135 . 1 . 1 46 46 ASP CB C 13 40.135 0.3 . 1 . . . . . 280 ASP CB . 50592 1 136 . 1 . 1 46 46 ASP N N 15 131.533 0.1 . 1 . . . . . 280 ASP N . 50592 1 137 . 1 . 1 47 47 GLY H H 1 9.227 0.01 . 1 . . . . . 281 GLY H . 50592 1 138 . 1 . 1 47 47 GLY CA C 13 45.503 0.3 . 1 . . . . . 281 GLY CA . 50592 1 139 . 1 . 1 47 47 GLY N N 15 102.327 0.1 . 1 . . . . . 281 GLY N . 50592 1 140 . 1 . 1 48 48 VAL H H 1 7.937 0.01 . 1 . . . . . 282 VAL H . 50592 1 141 . 1 . 1 48 48 VAL CA C 13 62.01 0.3 . 1 . . . . . 282 VAL CA . 50592 1 142 . 1 . 1 48 48 VAL CB C 13 33.227 0.3 . 1 . . . . . 282 VAL CB . 50592 1 143 . 1 . 1 48 48 VAL N N 15 124.052 0.1 . 1 . . . . . 282 VAL N . 50592 1 144 . 1 . 1 49 49 GLU H H 1 8.975 0.01 . 1 . . . . . 283 GLU H . 50592 1 145 . 1 . 1 49 49 GLU CA C 13 57.314 0.3 . 1 . . . . . 283 GLU CA . 50592 1 146 . 1 . 1 49 49 GLU CB C 13 28.934 0.3 . 1 . . . . . 283 GLU CB . 50592 1 147 . 1 . 1 49 49 GLU N N 15 129.611 0.1 . 1 . . . . . 283 GLU N . 50592 1 148 . 1 . 1 50 50 VAL H H 1 8.341 0.01 . 1 . . . . . 284 VAL H . 50592 1 149 . 1 . 1 50 50 VAL CA C 13 59.539 0.3 . 1 . . . . . 284 VAL CA . 50592 1 150 . 1 . 1 50 50 VAL CB C 13 34.788 0.3 . 1 . . . . . 284 VAL CB . 50592 1 151 . 1 . 1 50 50 VAL N N 15 119.045 0.1 . 1 . . . . . 284 VAL N . 50592 1 152 . 1 . 1 51 51 HIS H H 1 8.664 0.01 . 1 . . . . . 285 HIS H . 50592 1 153 . 1 . 1 51 51 HIS CA C 13 57.35 0.3 . 1 . . . . . 285 HIS CA . 50592 1 154 . 1 . 1 51 51 HIS CB C 13 31.773 0.3 . 1 . . . . . 285 HIS CB . 50592 1 155 . 1 . 1 51 51 HIS N N 15 119.05 0.1 . 1 . . . . . 285 HIS N . 50592 1 156 . 1 . 1 52 52 ASN H H 1 8.156 0.01 . 1 . . . . . 286 ASN H . 50592 1 157 . 1 . 1 52 52 ASN CA C 13 52.96 0.3 . 1 . . . . . 286 ASN CA . 50592 1 158 . 1 . 1 52 52 ASN CB C 13 37.519 0.3 . 1 . . . . . 286 ASN CB . 50592 1 159 . 1 . 1 52 52 ASN N N 15 115.926 0.1 . 1 . . . . . 286 ASN N . 50592 1 160 . 1 . 1 53 53 ALA H H 1 8.294 0.01 . 1 . . . . . 287 ALA H . 50592 1 161 . 1 . 1 53 53 ALA CA C 13 52.877 0.3 . 1 . . . . . 287 ALA CA . 50592 1 162 . 1 . 1 53 53 ALA N N 15 124.477 0.1 . 1 . . . . . 287 ALA N . 50592 1 163 . 1 . 1 54 54 LYS H H 1 8.511 0.01 . 1 . . . . . 288 LYS H . 50592 1 164 . 1 . 1 54 54 LYS CA C 13 54.825 0.3 . 1 . . . . . 288 LYS CA . 50592 1 165 . 1 . 1 54 54 LYS CB C 13 35.016 0.3 . 1 . . . . . 288 LYS CB . 50592 1 166 . 1 . 1 54 54 LYS N N 15 120.686 0.1 . 1 . . . . . 288 LYS N . 50592 1 167 . 1 . 1 55 55 THR H H 1 8.735 0.01 . 1 . . . . . 289 THR H . 50592 1 168 . 1 . 1 55 55 THR CA C 13 61.839 0.3 . 1 . . . . . 289 THR CA . 50592 1 169 . 1 . 1 55 55 THR CB C 13 69.511 0.3 . 1 . . . . . 289 THR CB . 50592 1 170 . 1 . 1 55 55 THR N N 15 121.725 0.1 . 1 . . . . . 289 THR N . 50592 1 171 . 1 . 1 56 56 LYS H H 1 8.904 0.01 . 1 . . . . . 290 LYS H . 50592 1 172 . 1 . 1 56 56 LYS CA C 13 54.957 0.3 . 1 . . . . . 290 LYS CA . 50592 1 173 . 1 . 1 56 56 LYS CB C 13 31.483 0.3 . 1 . . . . . 290 LYS CB . 50592 1 174 . 1 . 1 56 56 LYS N N 15 129.192 0.1 . 1 . . . . . 290 LYS N . 50592 1 175 . 1 . 1 62 62 TYR CA C 13 59.434 0.3 . 1 . . . . . 296 TYR CA . 50592 1 176 . 1 . 1 63 63 ASN H H 1 7.633 0.01 . 1 . . . . . 297 ASN H . 50592 1 177 . 1 . 1 63 63 ASN CA C 13 52.163 0.3 . 1 . . . . . 297 ASN CA . 50592 1 178 . 1 . 1 63 63 ASN CB C 13 36.782 0.3 . 1 . . . . . 297 ASN CB . 50592 1 179 . 1 . 1 63 63 ASN N N 15 117.973 0.1 . 1 . . . . . 297 ASN N . 50592 1 180 . 1 . 1 64 64 SER H H 1 8.079 0.01 . 1 . . . . . 298 SER H . 50592 1 181 . 1 . 1 64 64 SER CA C 13 59.742 0.3 . 1 . . . . . 298 SER CA . 50592 1 182 . 1 . 1 64 64 SER CB C 13 61.457 0.3 . 1 . . . . . 298 SER CB . 50592 1 183 . 1 . 1 64 64 SER N N 15 110.314 0.1 . 1 . . . . . 298 SER N . 50592 1 184 . 1 . 1 65 65 THR H H 1 6.864 0.01 . 1 . . . . . 299 THR H . 50592 1 185 . 1 . 1 65 65 THR CA C 13 60.027 0.3 . 1 . . . . . 299 THR CA . 50592 1 186 . 1 . 1 65 65 THR CB C 13 72.563 0.3 . 1 . . . . . 299 THR CB . 50592 1 187 . 1 . 1 65 65 THR N N 15 107.367 0.1 . 1 . . . . . 299 THR N . 50592 1 188 . 1 . 1 66 66 TYR H H 1 9.401 0.01 . 1 . . . . . 300 TYR H . 50592 1 189 . 1 . 1 66 66 TYR CA C 13 56.954 0.3 . 1 . . . . . 300 TYR CA . 50592 1 190 . 1 . 1 66 66 TYR CB C 13 42.075 0.3 . 1 . . . . . 300 TYR CB . 50592 1 191 . 1 . 1 66 66 TYR N N 15 116.395 0.1 . 1 . . . . . 300 TYR N . 50592 1 192 . 1 . 1 67 67 ARG H H 1 8.756 0.01 . 1 . . . . . 301 ARG H . 50592 1 193 . 1 . 1 67 67 ARG CA C 13 54.238 0.3 . 1 . . . . . 301 ARG CA . 50592 1 194 . 1 . 1 67 67 ARG CB C 13 34.153 0.3 . 1 . . . . . 301 ARG CB . 50592 1 195 . 1 . 1 67 67 ARG N N 15 120.378 0.1 . 1 . . . . . 301 ARG N . 50592 1 196 . 1 . 1 68 68 VAL H H 1 9.493 0.01 . 1 . . . . . 302 VAL H . 50592 1 197 . 1 . 1 68 68 VAL CA C 13 61.902 0.3 . 1 . . . . . 302 VAL CA . 50592 1 198 . 1 . 1 68 68 VAL CB C 13 35.335 0.3 . 1 . . . . . 302 VAL CB . 50592 1 199 . 1 . 1 68 68 VAL N N 15 127.408 0.1 . 1 . . . . . 302 VAL N . 50592 1 200 . 1 . 1 69 69 VAL H H 1 8.287 0.01 . 1 . . . . . 303 VAL H . 50592 1 201 . 1 . 1 69 69 VAL CA C 13 61.017 0.3 . 1 . . . . . 303 VAL CA . 50592 1 202 . 1 . 1 69 69 VAL CB C 13 34.538 0.3 . 1 . . . . . 303 VAL CB . 50592 1 203 . 1 . 1 69 69 VAL N N 15 127.125 0.1 . 1 . . . . . 303 VAL N . 50592 1 204 . 1 . 1 70 70 SER H H 1 8.897 0.01 . 1 . . . . . 304 SER H . 50592 1 205 . 1 . 1 70 70 SER CA C 13 56.109 0.3 . 1 . . . . . 304 SER CA . 50592 1 206 . 1 . 1 70 70 SER CB C 13 62.911 0.3 . 1 . . . . . 304 SER CB . 50592 1 207 . 1 . 1 70 70 SER N N 15 120.536 0.1 . 1 . . . . . 304 SER N . 50592 1 208 . 1 . 1 71 71 VAL H H 1 8.683 0.01 . 1 . . . . . 305 VAL H . 50592 1 209 . 1 . 1 71 71 VAL CA C 13 60.453 0.3 . 1 . . . . . 305 VAL CA . 50592 1 210 . 1 . 1 71 71 VAL CB C 13 34.993 0.3 . 1 . . . . . 305 VAL CB . 50592 1 211 . 1 . 1 71 71 VAL N N 15 125.298 0.1 . 1 . . . . . 305 VAL N . 50592 1 212 . 1 . 1 72 72 LEU H H 1 8.62 0.01 . 1 . . . . . 306 LEU H . 50592 1 213 . 1 . 1 72 72 LEU CA C 13 52.723 0.3 . 1 . . . . . 306 LEU CA . 50592 1 214 . 1 . 1 72 72 LEU CB C 13 43.347 0.3 . 1 . . . . . 306 LEU CB . 50592 1 215 . 1 . 1 72 72 LEU N N 15 130.359 0.1 . 1 . . . . . 306 LEU N . 50592 1 216 . 1 . 1 73 73 THR H H 1 7.995 0.01 . 1 . . . . . 307 THR H . 50592 1 217 . 1 . 1 73 73 THR CA C 13 63.674 0.3 . 1 . . . . . 307 THR CA . 50592 1 218 . 1 . 1 73 73 THR CB C 13 68.909 0.3 . 1 . . . . . 307 THR CB . 50592 1 219 . 1 . 1 73 73 THR N N 15 122.844 0.1 . 1 . . . . . 307 THR N . 50592 1 220 . 1 . 1 74 74 VAL H H 1 8.001 0.01 . 1 . . . . . 308 VAL H . 50592 1 221 . 1 . 1 74 74 VAL CA C 13 58.843 0.3 . 1 . . . . . 308 VAL CA . 50592 1 222 . 1 . 1 74 74 VAL CB C 13 34.021 0.3 . 1 . . . . . 308 VAL CB . 50592 1 223 . 1 . 1 74 74 VAL N N 15 120.37 0.1 . 1 . . . . . 308 VAL N . 50592 1 224 . 1 . 1 75 75 LEU H H 1 8.444 0.01 . 1 . . . . . 309 LEU H . 50592 1 225 . 1 . 1 75 75 LEU CA C 13 54.121 0.3 . 1 . . . . . 309 LEU CA . 50592 1 226 . 1 . 1 75 75 LEU CB C 13 41.343 0.3 . 1 . . . . . 309 LEU CB . 50592 1 227 . 1 . 1 75 75 LEU N N 15 121.941 0.1 . 1 . . . . . 309 LEU N . 50592 1 228 . 1 . 1 76 76 HIS H H 1 9.05 0.01 . 1 . . . . . 310 HIS H . 50592 1 229 . 1 . 1 76 76 HIS CA C 13 62.143 0.3 . 1 . . . . . 310 HIS CA . 50592 1 230 . 1 . 1 76 76 HIS CB C 13 30.558 0.3 . 1 . . . . . 310 HIS CB . 50592 1 231 . 1 . 1 76 76 HIS N N 15 124.741 0.1 . 1 . . . . . 310 HIS N . 50592 1 232 . 1 . 1 77 77 GLN H H 1 9.137 0.01 . 1 . . . . . 311 GLN H . 50592 1 233 . 1 . 1 77 77 GLN CA C 13 58.567 0.3 . 1 . . . . . 311 GLN CA . 50592 1 234 . 1 . 1 77 77 GLN CB C 13 28.404 0.3 . 1 . . . . . 311 GLN CB . 50592 1 235 . 1 . 1 77 77 GLN N N 15 113.909 0.1 . 1 . . . . . 311 GLN N . 50592 1 236 . 1 . 1 78 78 ASP H H 1 6.909 0.01 . 1 . . . . . 312 ASP H . 50592 1 237 . 1 . 1 78 78 ASP CA C 13 57.442 0.3 . 1 . . . . . 312 ASP CA . 50592 1 238 . 1 . 1 78 78 ASP CB C 13 40.719 0.3 . 1 . . . . . 312 ASP CB . 50592 1 239 . 1 . 1 78 78 ASP N N 15 119.171 0.1 . 1 . . . . . 312 ASP N . 50592 1 240 . 1 . 1 79 79 TRP H H 1 7.773 0.01 . 1 . . . . . 313 TRP H . 50592 1 241 . 1 . 1 79 79 TRP CA C 13 60.665 0.3 . 1 . . . . . 313 TRP CA . 50592 1 242 . 1 . 1 79 79 TRP CB C 13 29.251 0.3 . 1 . . . . . 313 TRP CB . 50592 1 243 . 1 . 1 79 79 TRP N N 15 119.646 0.1 . 1 . . . . . 313 TRP N . 50592 1 244 . 1 . 1 80 80 LEU H H 1 8.46 0.01 . 1 . . . . . 314 LEU H . 50592 1 245 . 1 . 1 80 80 LEU CA C 13 57.351 0.3 . 1 . . . . . 314 LEU CA . 50592 1 246 . 1 . 1 80 80 LEU CB C 13 41.627 0.3 . 1 . . . . . 314 LEU CB . 50592 1 247 . 1 . 1 80 80 LEU N N 15 116.419 0.1 . 1 . . . . . 314 LEU N . 50592 1 248 . 1 . 1 81 81 ASN H H 1 7.863 0.01 . 1 . . . . . 315 ASN H . 50592 1 249 . 1 . 1 81 81 ASN CA C 13 53.145 0.3 . 1 . . . . . 315 ASN CA . 50592 1 250 . 1 . 1 81 81 ASN CB C 13 38.384 0.3 . 1 . . . . . 315 ASN CB . 50592 1 251 . 1 . 1 81 81 ASN N N 15 115.469 0.1 . 1 . . . . . 315 ASN N . 50592 1 252 . 1 . 1 82 82 GLY H H 1 7.7 0.01 . 1 . . . . . 316 GLY H . 50592 1 253 . 1 . 1 82 82 GLY CA C 13 46.646 0.3 . 1 . . . . . 316 GLY CA . 50592 1 254 . 1 . 1 82 82 GLY N N 15 106.987 0.1 . 1 . . . . . 316 GLY N . 50592 1 255 . 1 . 1 83 83 LYS H H 1 7.43 0.01 . 1 . . . . . 317 LYS H . 50592 1 256 . 1 . 1 83 83 LYS CA C 13 58.541 0.3 . 1 . . . . . 317 LYS CA . 50592 1 257 . 1 . 1 83 83 LYS CB C 13 32.234 0.3 . 1 . . . . . 317 LYS CB . 50592 1 258 . 1 . 1 83 83 LYS N N 15 118.939 0.1 . 1 . . . . . 317 LYS N . 50592 1 259 . 1 . 1 84 84 GLU H H 1 8.501 0.01 . 1 . . . . . 318 GLU H . 50592 1 260 . 1 . 1 84 84 GLU CA C 13 55.731 0.3 . 1 . . . . . 318 GLU CA . 50592 1 261 . 1 . 1 84 84 GLU CB C 13 32.354 0.3 . 1 . . . . . 318 GLU CB . 50592 1 262 . 1 . 1 84 84 GLU N N 15 119.421 0.1 . 1 . . . . . 318 GLU N . 50592 1 263 . 1 . 1 85 85 TYR H H 1 9.089 0.01 . 1 . . . . . 319 TYR H . 50592 1 264 . 1 . 1 85 85 TYR CA C 13 58.303 0.3 . 1 . . . . . 319 TYR CA . 50592 1 265 . 1 . 1 85 85 TYR CB C 13 40.226 0.3 . 1 . . . . . 319 TYR CB . 50592 1 266 . 1 . 1 85 85 TYR N N 15 127.534 0.1 . 1 . . . . . 319 TYR N . 50592 1 267 . 1 . 1 86 86 LYS H H 1 9.353 0.01 . 1 . . . . . 320 LYS H . 50592 1 268 . 1 . 1 86 86 LYS CA C 13 53.582 0.3 . 1 . . . . . 320 LYS CA . 50592 1 269 . 1 . 1 86 86 LYS CB C 13 36.957 0.3 . 1 . . . . . 320 LYS CB . 50592 1 270 . 1 . 1 86 86 LYS N N 15 124.57 0.1 . 1 . . . . . 320 LYS N . 50592 1 271 . 1 . 1 87 87 CYS H H 1 8.857 0.01 . 1 . . . . . 321 CYS H . 50592 1 272 . 1 . 1 87 87 CYS CA C 13 57.017 0.3 . 1 . . . . . 321 CYS CA . 50592 1 273 . 1 . 1 87 87 CYS CB C 13 29.667 0.3 . 1 . . . . . 321 CYS CB . 50592 1 274 . 1 . 1 87 87 CYS N N 15 125.477 0.1 . 1 . . . . . 321 CYS N . 50592 1 275 . 1 . 1 88 88 LYS H H 1 9.459 0.01 . 1 . . . . . 322 LYS H . 50592 1 276 . 1 . 1 88 88 LYS CA C 13 54.327 0.3 . 1 . . . . . 322 LYS CA . 50592 1 277 . 1 . 1 88 88 LYS CB C 13 36.166 0.3 . 1 . . . . . 322 LYS CB . 50592 1 278 . 1 . 1 88 88 LYS N N 15 129.935 0.1 . 1 . . . . . 322 LYS N . 50592 1 279 . 1 . 1 89 89 VAL H H 1 9.376 0.01 . 1 . . . . . 323 VAL H . 50592 1 280 . 1 . 1 89 89 VAL CA C 13 61.391 0.3 . 1 . . . . . 323 VAL CA . 50592 1 281 . 1 . 1 89 89 VAL CB C 13 34.324 0.3 . 1 . . . . . 323 VAL CB . 50592 1 282 . 1 . 1 89 89 VAL N N 15 129.76 0.1 . 1 . . . . . 323 VAL N . 50592 1 283 . 1 . 1 90 90 SER H H 1 8.447 0.01 . 1 . . . . . 324 SER H . 50592 1 284 . 1 . 1 90 90 SER CA C 13 56.94 0.3 . 1 . . . . . 324 SER CA . 50592 1 285 . 1 . 1 90 90 SER CB C 13 64.832 0.3 . 1 . . . . . 324 SER CB . 50592 1 286 . 1 . 1 90 90 SER N N 15 118.88 0.1 . 1 . . . . . 324 SER N . 50592 1 287 . 1 . 1 91 91 ASN H H 1 8.285 0.01 . 1 . . . . . 325 ASN H . 50592 1 288 . 1 . 1 91 91 ASN CA C 13 54.055 0.3 . 1 . . . . . 325 ASN CA . 50592 1 289 . 1 . 1 91 91 ASN CB C 13 44.103 0.3 . 1 . . . . . 325 ASN CB . 50592 1 290 . 1 . 1 91 91 ASN N N 15 121.377 0.1 . 1 . . . . . 325 ASN N . 50592 1 291 . 1 . 1 92 92 LYS H H 1 9.145 0.01 . 1 . . . . . 326 LYS H . 50592 1 292 . 1 . 1 92 92 LYS CA C 13 59.428 0.3 . 1 . . . . . 326 LYS CA . 50592 1 293 . 1 . 1 92 92 LYS CB C 13 32.489 0.3 . 1 . . . . . 326 LYS CB . 50592 1 294 . 1 . 1 92 92 LYS N N 15 125.06 0.1 . 1 . . . . . 326 LYS N . 50592 1 295 . 1 . 1 93 93 ALA H H 1 7.728 0.01 . 1 . . . . . 327 ALA H . 50592 1 296 . 1 . 1 93 93 ALA CA C 13 52.754 0.3 . 1 . . . . . 327 ALA CA . 50592 1 297 . 1 . 1 93 93 ALA CB C 13 19.292 0.3 . 1 . . . . . 327 ALA CB . 50592 1 298 . 1 . 1 93 93 ALA N N 15 118.073 0.1 . 1 . . . . . 327 ALA N . 50592 1 299 . 1 . 1 94 94 LEU H H 1 7.691 0.01 . 1 . . . . . 328 LEU H . 50592 1 300 . 1 . 1 94 94 LEU CA C 13 51.849 0.3 . 1 . . . . . 328 LEU CA . 50592 1 301 . 1 . 1 94 94 LEU CB C 13 42.362 0.3 . 1 . . . . . 328 LEU CB . 50592 1 302 . 1 . 1 94 94 LEU N N 15 119.045 0.1 . 1 . . . . . 328 LEU N . 50592 1 303 . 1 . 1 95 95 PRO CA C 13 64.241 0.3 . 1 . . . . . 329 PRO CA . 50592 1 304 . 1 . 1 95 95 PRO CB C 13 31.661 0.3 . 1 . . . . . 329 PRO CB . 50592 1 305 . 1 . 1 96 96 ALA H H 1 7.27 0.01 . 1 . . . . . 330 ALA H . 50592 1 306 . 1 . 1 96 96 ALA CA C 13 49.613 0.3 . 1 . . . . . 330 ALA CA . 50592 1 307 . 1 . 1 96 96 ALA CB C 13 19.656 0.3 . 1 . . . . . 330 ALA CB . 50592 1 308 . 1 . 1 96 96 ALA N N 15 118.048 0.1 . 1 . . . . . 330 ALA N . 50592 1 309 . 1 . 1 97 97 PRO CA C 13 63.242 0.3 . 1 . . . . . 331 PRO CA . 50592 1 310 . 1 . 1 97 97 PRO CB C 13 32.462 0.3 . 1 . . . . . 331 PRO CB . 50592 1 311 . 1 . 1 98 98 ILE H H 1 8.458 0.01 . 1 . . . . . 332 ILE H . 50592 1 312 . 1 . 1 98 98 ILE CA C 13 60.099 0.3 . 1 . . . . . 332 ILE CA . 50592 1 313 . 1 . 1 98 98 ILE CB C 13 40.665 0.3 . 1 . . . . . 332 ILE CB . 50592 1 314 . 1 . 1 98 98 ILE N N 15 123.353 0.1 . 1 . . . . . 332 ILE N . 50592 1 315 . 1 . 1 99 99 GLU H H 1 8.565 0.01 . 1 . . . . . 333 GLU H . 50592 1 316 . 1 . 1 99 99 GLU CA C 13 54.36 0.3 . 1 . . . . . 333 GLU CA . 50592 1 317 . 1 . 1 99 99 GLU CB C 13 32.754 0.3 . 1 . . . . . 333 GLU CB . 50592 1 318 . 1 . 1 99 99 GLU N N 15 125.617 0.1 . 1 . . . . . 333 GLU N . 50592 1 319 . 1 . 1 100 100 LYS H H 1 8.473 0.01 . 1 . . . . . 334 LYS H . 50592 1 320 . 1 . 1 100 100 LYS CA C 13 54.009 0.3 . 1 . . . . . 334 LYS CA . 50592 1 321 . 1 . 1 100 100 LYS CB C 13 37.092 0.3 . 1 . . . . . 334 LYS CB . 50592 1 322 . 1 . 1 100 100 LYS N N 15 123.053 0.1 . 1 . . . . . 334 LYS N . 50592 1 323 . 1 . 1 101 101 THR H H 1 8.239 0.01 . 1 . . . . . 335 THR H . 50592 1 324 . 1 . 1 101 101 THR CA C 13 60.174 0.3 . 1 . . . . . 335 THR CA . 50592 1 325 . 1 . 1 101 101 THR CB C 13 72.006 0.3 . 1 . . . . . 335 THR CB . 50592 1 326 . 1 . 1 101 101 THR N N 15 113.055 0.1 . 1 . . . . . 335 THR N . 50592 1 327 . 1 . 1 102 102 ILE H H 1 9.583 0.01 . 1 . . . . . 336 ILE H . 50592 1 328 . 1 . 1 102 102 ILE CA C 13 60.577 0.3 . 1 . . . . . 336 ILE CA . 50592 1 329 . 1 . 1 102 102 ILE CB C 13 42.487 0.3 . 1 . . . . . 336 ILE CB . 50592 1 330 . 1 . 1 102 102 ILE N N 15 122.665 0.1 . 1 . . . . . 336 ILE N . 50592 1 331 . 1 . 1 103 103 SER H H 1 7.757 0.01 . 1 . . . . . 337 SER H . 50592 1 332 . 1 . 1 103 103 SER CA C 13 57.432 0.3 . 1 . . . . . 337 SER CA . 50592 1 333 . 1 . 1 103 103 SER CB C 13 65.978 0.3 . 1 . . . . . 337 SER CB . 50592 1 334 . 1 . 1 103 103 SER N N 15 115.711 0.1 . 1 . . . . . 337 SER N . 50592 1 335 . 1 . 1 104 104 LYS H H 1 8.832 0.01 . 1 . . . . . 338 LYS H . 50592 1 336 . 1 . 1 104 104 LYS CA C 13 54.353 0.3 . 1 . . . . . 338 LYS CA . 50592 1 337 . 1 . 1 104 104 LYS CB C 13 31.62 0.3 . 1 . . . . . 338 LYS CB . 50592 1 338 . 1 . 1 104 104 LYS N N 15 123.363 0.1 . 1 . . . . . 338 LYS N . 50592 1 339 . 1 . 1 105 105 ALA H H 1 8.292 0.01 . 1 . . . . . 339 ALA H . 50592 1 340 . 1 . 1 105 105 ALA CA C 13 52.894 0.3 . 1 . . . . . 339 ALA CA . 50592 1 341 . 1 . 1 105 105 ALA CB C 13 19.314 0.3 . 1 . . . . . 339 ALA CB . 50592 1 342 . 1 . 1 105 105 ALA N N 15 127.754 0.1 . 1 . . . . . 339 ALA N . 50592 1 343 . 1 . 1 106 106 LYS H H 1 7.88 0.01 . 1 . . . . . 340 LYS H . 50592 1 344 . 1 . 1 106 106 LYS CA C 13 58.088 0.3 . 1 . . . . . 340 LYS CA . 50592 1 345 . 1 . 1 106 106 LYS CB C 13 33.716 0.3 . 1 . . . . . 340 LYS CB . 50592 1 346 . 1 . 1 106 106 LYS N N 15 126.196 0.1 . 1 . . . . . 340 LYS N . 50592 1 stop_ save_