data_27598 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27598 _Entry.Title ; XRCC1-BRCT1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-05 _Entry.Accession_date 2018-09-05 _Entry.Last_release_date 2018-09-05 _Entry.Original_release_date 2018-09-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Participates in single-strand DNA-break' _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 Luis Polo . M. . . 27598 2 Yingqi Xu . . . . 27598 3 Steve Matthews . . . . 27598 4 Antony Oliver . . . . 27598 5 Laurence Pearl . H. . . 27598 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Faculty of Natural Sciences, Imperial College London' . 27598 2 . 'Genome Damage and Stability Centre, School of Life Sciences, University of Sussex' . 27598 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27598 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 27598 '15N chemical shifts' 87 27598 '1H chemical shifts' 87 27598 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 . . 2019-02-07 . original BMRB . 27598 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27598 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.celrep.2018.12.082 _Citation.PubMed_ID 30650352 _Citation.Full_citation . _Citation.Title ; Efficient Single-Strand Break Repair Requires Binding to Both Poly(ADP-Ribose) and DNA by the Central BRCT Domain of XRCC1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 26 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _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 573 _Citation.Page_last 581 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luis Polo L. M. . . 27598 1 2 Yingqi Xu Y. . . . 27598 1 3 Peter Hornyak P. . . . 27598 1 4 Fernando Garces F. . . . 27598 1 5 Zhihong Zeng Z. . . . 27598 1 6 Richard Hailstone R. . . . 27598 1 7 Steve Matthews S. J. . . 27598 1 8 Keith Caldecott K. W. . . 27598 1 9 Antony Oliver A. W. . . 27598 1 10 Laurence Pearl L. H. . . 27598 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA-damage 27598 1 DNA-repair 27598 1 SSBR 27598 1 XRCC1 27598 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27598 _Assembly.ID 1 _Assembly.Name XRCC1-BRCT1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 XRCC1-BRCT1 1 $XRCC1-BRCT1 A . yes native no no . . . 27598 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XRCC1-BRCT1 _Entity.Sf_category entity _Entity.Sf_framecode XRCC1-BRCT1 _Entity.Entry_ID 27598 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XRCC1-BRCT1 _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 ; GEGTEPRRPRAGPEELGKIL QGVVVVLSGFQNPFRSELRD KALELGAKYRPDWTRDSTHL ICAFANTPKYSQVLGLGGRI VRKEWVLDCHRMRRRLPSRR YLMAGPGSSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 301 G 302 E 303 G 304 T ... ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment BRCT1 _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 1 301 GLY . 27598 1 2 302 GLU . 27598 1 3 303 GLY . 27598 1 4 304 THR . 27598 1 5 305 GLU . 27598 1 6 306 PRO . 27598 1 7 307 ARG . 27598 1 8 308 ARG . 27598 1 9 309 PRO . 27598 1 10 310 ARG . 27598 1 11 311 ALA . 27598 1 12 312 GLY . 27598 1 13 313 PRO . 27598 1 14 314 GLU . 27598 1 15 315 GLU . 27598 1 16 316 LEU . 27598 1 17 317 GLY . 27598 1 18 318 LYS . 27598 1 19 319 ILE . 27598 1 20 320 LEU . 27598 1 21 321 GLN . 27598 1 22 322 GLY . 27598 1 23 323 VAL . 27598 1 24 324 VAL . 27598 1 25 325 VAL . 27598 1 26 326 VAL . 27598 1 27 327 LEU . 27598 1 28 328 SER . 27598 1 29 329 GLY . 27598 1 30 330 PHE . 27598 1 31 331 GLN . 27598 1 32 332 ASN . 27598 1 33 333 PRO . 27598 1 34 334 PHE . 27598 1 35 335 ARG . 27598 1 36 336 SER . 27598 1 37 337 GLU . 27598 1 38 338 LEU . 27598 1 39 339 ARG . 27598 1 40 340 ASP . 27598 1 41 341 LYS . 27598 1 42 342 ALA . 27598 1 43 343 LEU . 27598 1 44 344 GLU . 27598 1 45 345 LEU . 27598 1 46 346 GLY . 27598 1 47 347 ALA . 27598 1 48 348 LYS . 27598 1 49 349 TYR . 27598 1 50 350 ARG . 27598 1 51 351 PRO . 27598 1 52 352 ASP . 27598 1 53 353 TRP . 27598 1 54 354 THR . 27598 1 55 355 ARG . 27598 1 56 356 ASP . 27598 1 57 357 SER . 27598 1 58 358 THR . 27598 1 59 359 HIS . 27598 1 60 360 LEU . 27598 1 61 361 ILE . 27598 1 62 362 CYS . 27598 1 63 363 ALA . 27598 1 64 364 PHE . 27598 1 65 365 ALA . 27598 1 66 366 ASN . 27598 1 67 367 THR . 27598 1 68 368 PRO . 27598 1 69 369 LYS . 27598 1 70 370 TYR . 27598 1 71 371 SER . 27598 1 72 372 GLN . 27598 1 73 373 VAL . 27598 1 74 374 LEU . 27598 1 75 375 GLY . 27598 1 76 376 LEU . 27598 1 77 377 GLY . 27598 1 78 378 GLY . 27598 1 79 379 ARG . 27598 1 80 380 ILE . 27598 1 81 381 VAL . 27598 1 82 382 ARG . 27598 1 83 383 LYS . 27598 1 84 384 GLU . 27598 1 85 385 TRP . 27598 1 86 386 VAL . 27598 1 87 387 LEU . 27598 1 88 388 ASP . 27598 1 89 389 CYS . 27598 1 90 390 HIS . 27598 1 91 391 ARG . 27598 1 92 392 MET . 27598 1 93 393 ARG . 27598 1 94 394 ARG . 27598 1 95 395 ARG . 27598 1 96 396 LEU . 27598 1 97 397 PRO . 27598 1 98 398 SER . 27598 1 99 399 ARG . 27598 1 100 400 ARG . 27598 1 101 401 TYR . 27598 1 102 402 LEU . 27598 1 103 403 MET . 27598 1 104 404 ALA . 27598 1 105 405 GLY . 27598 1 106 406 PRO . 27598 1 107 407 GLY . 27598 1 108 408 SER . 27598 1 109 409 SER . 27598 1 110 410 SER . 27598 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27598 1 . GLU 2 2 27598 1 . GLY 3 3 27598 1 . THR 4 4 27598 1 . GLU 5 5 27598 1 . PRO 6 6 27598 1 . ARG 7 7 27598 1 . ARG 8 8 27598 1 . PRO 9 9 27598 1 . ARG 10 10 27598 1 . ALA 11 11 27598 1 . GLY 12 12 27598 1 . PRO 13 13 27598 1 . GLU 14 14 27598 1 . GLU 15 15 27598 1 . LEU 16 16 27598 1 . GLY 17 17 27598 1 . LYS 18 18 27598 1 . ILE 19 19 27598 1 . LEU 20 20 27598 1 . GLN 21 21 27598 1 . GLY 22 22 27598 1 . VAL 23 23 27598 1 . VAL 24 24 27598 1 . VAL 25 25 27598 1 . VAL 26 26 27598 1 . LEU 27 27 27598 1 . SER 28 28 27598 1 . GLY 29 29 27598 1 . PHE 30 30 27598 1 . GLN 31 31 27598 1 . ASN 32 32 27598 1 . PRO 33 33 27598 1 . PHE 34 34 27598 1 . ARG 35 35 27598 1 . SER 36 36 27598 1 . GLU 37 37 27598 1 . LEU 38 38 27598 1 . ARG 39 39 27598 1 . ASP 40 40 27598 1 . LYS 41 41 27598 1 . ALA 42 42 27598 1 . LEU 43 43 27598 1 . GLU 44 44 27598 1 . LEU 45 45 27598 1 . GLY 46 46 27598 1 . ALA 47 47 27598 1 . LYS 48 48 27598 1 . TYR 49 49 27598 1 . ARG 50 50 27598 1 . PRO 51 51 27598 1 . ASP 52 52 27598 1 . TRP 53 53 27598 1 . THR 54 54 27598 1 . ARG 55 55 27598 1 . ASP 56 56 27598 1 . SER 57 57 27598 1 . THR 58 58 27598 1 . HIS 59 59 27598 1 . LEU 60 60 27598 1 . ILE 61 61 27598 1 . CYS 62 62 27598 1 . ALA 63 63 27598 1 . PHE 64 64 27598 1 . ALA 65 65 27598 1 . ASN 66 66 27598 1 . THR 67 67 27598 1 . PRO 68 68 27598 1 . LYS 69 69 27598 1 . TYR 70 70 27598 1 . SER 71 71 27598 1 . GLN 72 72 27598 1 . VAL 73 73 27598 1 . LEU 74 74 27598 1 . GLY 75 75 27598 1 . LEU 76 76 27598 1 . GLY 77 77 27598 1 . GLY 78 78 27598 1 . ARG 79 79 27598 1 . ILE 80 80 27598 1 . VAL 81 81 27598 1 . ARG 82 82 27598 1 . LYS 83 83 27598 1 . GLU 84 84 27598 1 . TRP 85 85 27598 1 . VAL 86 86 27598 1 . LEU 87 87 27598 1 . ASP 88 88 27598 1 . CYS 89 89 27598 1 . HIS 90 90 27598 1 . ARG 91 91 27598 1 . MET 92 92 27598 1 . ARG 93 93 27598 1 . ARG 94 94 27598 1 . ARG 95 95 27598 1 . LEU 96 96 27598 1 . PRO 97 97 27598 1 . SER 98 98 27598 1 . ARG 99 99 27598 1 . ARG 100 100 27598 1 . TYR 101 101 27598 1 . LEU 102 102 27598 1 . MET 103 103 27598 1 . ALA 104 104 27598 1 . GLY 105 105 27598 1 . PRO 106 106 27598 1 . GLY 107 107 27598 1 . SER 108 108 27598 1 . SER 109 109 27598 1 . SER 110 110 27598 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27598 _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 $XRCC1-BRCT1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27598 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27598 _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 $XRCC1-BRCT1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET15b . . . 27598 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27598 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 XRCC1-BRCT1 '[U-100% 13C; U-100% 15N]' . . 1 $XRCC1-BRCT1 . . 0.3 . . mM . . . . 27598 1 2 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 27598 1 3 NaCl 'natural abundance' . . . . . . 125 . . mM . . . . 27598 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27598 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 27598 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 145 . mM 27598 1 pH 7.5 . pH 27598 1 pressure 1 . atm 27598 1 temperature 303 . K 27598 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27598 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27598 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27598 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27598 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27598 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 27598 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27598 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27598 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27598 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27598 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27598 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 27598 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 27598 1 N 15 '[15N] ammonium chloride' 'methyl protons' . . . . ppm 0 internal indirect 0.101329112 . . . . . 27598 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27598 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27598 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 13 13 PRO C C 13 177.688 0.000 . 1 . . . . . 313 PRO C . 27598 1 2 . 1 1 13 13 PRO CA C 13 63.732 0.000 . 1 . . . . . 313 PRO CA . 27598 1 3 . 1 1 13 13 PRO CB C 13 32.040 0.000 . 1 . . . . . 313 PRO CB . 27598 1 4 . 1 1 14 14 GLU H H 1 8.793 0.002 . 1 . . . . . 314 GLU H . 27598 1 5 . 1 1 14 14 GLU C C 13 176.942 0.023 . 1 . . . . . 314 GLU C . 27598 1 6 . 1 1 14 14 GLU CA C 13 57.245 0.009 . 1 . . . . . 314 GLU CA . 27598 1 7 . 1 1 14 14 GLU CB C 13 29.735 0.002 . 1 . . . . . 314 GLU CB . 27598 1 8 . 1 1 14 14 GLU N N 15 121.032 0.023 . 1 . . . . . 314 GLU N . 27598 1 9 . 1 1 15 15 GLU H H 1 8.245 0.002 . 1 . . . . . 315 GLU H . 27598 1 10 . 1 1 15 15 GLU C C 13 177.757 0.025 . 1 . . . . . 315 GLU C . 27598 1 11 . 1 1 15 15 GLU CA C 13 57.100 0.032 . 1 . . . . . 315 GLU CA . 27598 1 12 . 1 1 15 15 GLU CB C 13 29.951 0.025 . 1 . . . . . 315 GLU CB . 27598 1 13 . 1 1 15 15 GLU N N 15 120.997 0.017 . 1 . . . . . 315 GLU N . 27598 1 14 . 1 1 16 16 LEU H H 1 8.204 0.002 . 1 . . . . . 316 LEU H . 27598 1 15 . 1 1 16 16 LEU C C 13 177.852 0.063 . 1 . . . . . 316 LEU C . 27598 1 16 . 1 1 16 16 LEU CA C 13 57.304 0.037 . 1 . . . . . 316 LEU CA . 27598 1 17 . 1 1 16 16 LEU CB C 13 42.378 0.001 . 1 . . . . . 316 LEU CB . 27598 1 18 . 1 1 16 16 LEU N N 15 124.010 0.013 . 1 . . . . . 316 LEU N . 27598 1 19 . 1 1 17 17 GLY H H 1 7.899 0.002 . 1 . . . . . 317 GLY H . 27598 1 20 . 1 1 17 17 GLY C C 13 174.063 0.035 . 1 . . . . . 317 GLY C . 27598 1 21 . 1 1 17 17 GLY CA C 13 46.050 0.007 . 1 . . . . . 317 GLY CA . 27598 1 22 . 1 1 17 17 GLY N N 15 100.366 0.049 . 1 . . . . . 317 GLY N . 27598 1 23 . 1 1 18 18 LYS H H 1 7.530 0.002 . 1 . . . . . 318 LYS H . 27598 1 24 . 1 1 18 18 LYS C C 13 178.429 0.023 . 1 . . . . . 318 LYS C . 27598 1 25 . 1 1 18 18 LYS CA C 13 55.219 0.020 . 1 . . . . . 318 LYS CA . 27598 1 26 . 1 1 18 18 LYS CB C 13 33.501 0.007 . 1 . . . . . 318 LYS CB . 27598 1 27 . 1 1 18 18 LYS N N 15 115.706 0.027 . 1 . . . . . 318 LYS N . 27598 1 28 . 1 1 19 19 ILE H H 1 7.711 0.003 . 1 . . . . . 319 ILE H . 27598 1 29 . 1 1 19 19 ILE C C 13 177.496 0.026 . 1 . . . . . 319 ILE C . 27598 1 30 . 1 1 19 19 ILE CA C 13 66.260 0.021 . 1 . . . . . 319 ILE CA . 27598 1 31 . 1 1 19 19 ILE CB C 13 37.223 0.026 . 1 . . . . . 319 ILE CB . 27598 1 32 . 1 1 19 19 ILE N N 15 123.574 0.019 . 1 . . . . . 319 ILE N . 27598 1 33 . 1 1 20 20 LEU H H 1 9.331 0.002 . 1 . . . . . 320 LEU H . 27598 1 34 . 1 1 20 20 LEU C C 13 174.881 0.025 . 1 . . . . . 320 LEU C . 27598 1 35 . 1 1 20 20 LEU CA C 13 52.464 0.012 . 1 . . . . . 320 LEU CA . 27598 1 36 . 1 1 20 20 LEU CB C 13 40.198 0.016 . 1 . . . . . 320 LEU CB . 27598 1 37 . 1 1 20 20 LEU N N 15 115.698 0.021 . 1 . . . . . 320 LEU N . 27598 1 38 . 1 1 21 21 GLN H H 1 6.760 0.003 . 1 . . . . . 321 GLN H . 27598 1 39 . 1 1 21 21 GLN C C 13 177.622 0.031 . 1 . . . . . 321 GLN C . 27598 1 40 . 1 1 21 21 GLN CA C 13 58.285 0.009 . 1 . . . . . 321 GLN CA . 27598 1 41 . 1 1 21 21 GLN CB C 13 28.466 0.022 . 1 . . . . . 321 GLN CB . 27598 1 42 . 1 1 21 21 GLN N N 15 117.911 0.022 . 1 . . . . . 321 GLN N . 27598 1 43 . 1 1 22 22 GLY H H 1 8.838 0.003 . 1 . . . . . 322 GLY H . 27598 1 44 . 1 1 22 22 GLY C C 13 174.098 0.031 . 1 . . . . . 322 GLY C . 27598 1 45 . 1 1 22 22 GLY CA C 13 45.367 0.002 . 1 . . . . . 322 GLY CA . 27598 1 46 . 1 1 22 22 GLY N N 15 115.499 0.028 . 1 . . . . . 322 GLY N . 27598 1 47 . 1 1 23 23 VAL H H 1 8.074 0.003 . 1 . . . . . 323 VAL H . 27598 1 48 . 1 1 23 23 VAL C C 13 175.861 0.025 . 1 . . . . . 323 VAL C . 27598 1 49 . 1 1 23 23 VAL CA C 13 62.279 0.023 . 1 . . . . . 323 VAL CA . 27598 1 50 . 1 1 23 23 VAL CB C 13 31.786 0.010 . 1 . . . . . 323 VAL CB . 27598 1 51 . 1 1 23 23 VAL N N 15 123.281 0.021 . 1 . . . . . 323 VAL N . 27598 1 52 . 1 1 24 24 VAL H H 1 9.919 0.002 . 1 . . . . . 324 VAL H . 27598 1 53 . 1 1 24 24 VAL C C 13 175.980 0.048 . 1 . . . . . 324 VAL C . 27598 1 54 . 1 1 24 24 VAL CA C 13 61.918 0.113 . 1 . . . . . 324 VAL CA . 27598 1 55 . 1 1 24 24 VAL CB C 13 33.501 0.028 . 1 . . . . . 324 VAL CB . 27598 1 56 . 1 1 24 24 VAL N N 15 132.991 0.013 . 1 . . . . . 324 VAL N . 27598 1 57 . 1 1 25 25 VAL H H 1 9.268 0.002 . 1 . . . . . 325 VAL H . 27598 1 58 . 1 1 25 25 VAL C C 13 172.873 0.027 . 1 . . . . . 325 VAL C . 27598 1 59 . 1 1 25 25 VAL CA C 13 59.897 0.011 . 1 . . . . . 325 VAL CA . 27598 1 60 . 1 1 25 25 VAL CB C 13 34.667 0.041 . 1 . . . . . 325 VAL CB . 27598 1 61 . 1 1 25 25 VAL N N 15 121.906 0.031 . 1 . . . . . 325 VAL N . 27598 1 62 . 1 1 26 26 VAL H H 1 8.299 0.004 . 1 . . . . . 326 VAL H . 27598 1 63 . 1 1 26 26 VAL C C 13 174.482 0.026 . 1 . . . . . 326 VAL C . 27598 1 64 . 1 1 26 26 VAL CA C 13 60.618 0.021 . 1 . . . . . 326 VAL CA . 27598 1 65 . 1 1 26 26 VAL CB C 13 35.737 0.017 . 1 . . . . . 326 VAL CB . 27598 1 66 . 1 1 26 26 VAL N N 15 122.278 0.029 . 1 . . . . . 326 VAL N . 27598 1 67 . 1 1 27 27 LEU H H 1 9.683 0.003 . 1 . . . . . 327 LEU H . 27598 1 68 . 1 1 27 27 LEU C C 13 177.245 0.023 . 1 . . . . . 327 LEU C . 27598 1 69 . 1 1 27 27 LEU CA C 13 54.256 0.015 . 1 . . . . . 327 LEU CA . 27598 1 70 . 1 1 27 27 LEU CB C 13 44.265 0.002 . 1 . . . . . 327 LEU CB . 27598 1 71 . 1 1 27 27 LEU N N 15 127.567 0.035 . 1 . . . . . 327 LEU N . 27598 1 72 . 1 1 28 28 SER H H 1 8.946 0.002 . 1 . . . . . 328 SER H . 27598 1 73 . 1 1 28 28 SER C C 13 173.625 0.000 . 1 . . . . . 328 SER C . 27598 1 74 . 1 1 28 28 SER CA C 13 57.624 0.000 . 1 . . . . . 328 SER CA . 27598 1 75 . 1 1 28 28 SER CB C 13 65.310 0.000 . 1 . . . . . 328 SER CB . 27598 1 76 . 1 1 28 28 SER N N 15 114.909 0.011 . 1 . . . . . 328 SER N . 27598 1 77 . 1 1 29 29 GLY C C 13 173.571 0.000 . 1 . . . . . 329 GLY C . 27598 1 78 . 1 1 29 29 GLY CA C 13 45.566 0.000 . 1 . . . . . 329 GLY CA . 27598 1 79 . 1 1 30 30 PHE H H 1 7.963 0.002 . 1 . . . . . 330 PHE H . 27598 1 80 . 1 1 30 30 PHE C C 13 175.416 0.026 . 1 . . . . . 330 PHE C . 27598 1 81 . 1 1 30 30 PHE CA C 13 57.550 0.002 . 1 . . . . . 330 PHE CA . 27598 1 82 . 1 1 30 30 PHE CB C 13 41.006 0.016 . 1 . . . . . 330 PHE CB . 27598 1 83 . 1 1 30 30 PHE N N 15 117.732 0.018 . 1 . . . . . 330 PHE N . 27598 1 84 . 1 1 31 31 GLN H H 1 9.488 0.003 . 1 . . . . . 331 GLN H . 27598 1 85 . 1 1 31 31 GLN C C 13 177.248 0.000 . 1 . . . . . 331 GLN C . 27598 1 86 . 1 1 31 31 GLN CA C 13 54.056 0.000 . 1 . . . . . 331 GLN CA . 27598 1 87 . 1 1 31 31 GLN CB C 13 31.295 0.000 . 1 . . . . . 331 GLN CB . 27598 1 88 . 1 1 31 31 GLN N N 15 121.595 0.024 . 1 . . . . . 331 GLN N . 27598 1 89 . 1 1 33 33 PRO C C 13 177.062 0.000 . 1 . . . . . 333 PRO C . 27598 1 90 . 1 1 33 33 PRO CA C 13 63.626 0.000 . 1 . . . . . 333 PRO CA . 27598 1 91 . 1 1 33 33 PRO CB C 13 34.619 0.000 . 1 . . . . . 333 PRO CB . 27598 1 92 . 1 1 34 34 PHE H H 1 8.598 0.002 . 1 . . . . . 334 PHE H . 27598 1 93 . 1 1 34 34 PHE C C 13 176.658 0.027 . 1 . . . . . 334 PHE C . 27598 1 94 . 1 1 34 34 PHE CA C 13 61.689 0.029 . 1 . . . . . 334 PHE CA . 27598 1 95 . 1 1 34 34 PHE CB C 13 38.882 0.017 . 1 . . . . . 334 PHE CB . 27598 1 96 . 1 1 34 34 PHE N N 15 126.834 0.021 . 1 . . . . . 334 PHE N . 27598 1 97 . 1 1 35 35 ARG H H 1 8.595 0.002 . 1 . . . . . 335 ARG H . 27598 1 98 . 1 1 35 35 ARG C C 13 176.387 0.021 . 1 . . . . . 335 ARG C . 27598 1 99 . 1 1 35 35 ARG CA C 13 60.018 0.019 . 1 . . . . . 335 ARG CA . 27598 1 100 . 1 1 35 35 ARG CB C 13 29.806 0.019 . 1 . . . . . 335 ARG CB . 27598 1 101 . 1 1 35 35 ARG N N 15 117.118 0.022 . 1 . . . . . 335 ARG N . 27598 1 102 . 1 1 36 36 SER H H 1 7.139 0.002 . 1 . . . . . 336 SER H . 27598 1 103 . 1 1 36 36 SER C C 13 174.699 0.026 . 1 . . . . . 336 SER C . 27598 1 104 . 1 1 36 36 SER CA C 13 62.143 0.044 . 1 . . . . . 336 SER CA . 27598 1 105 . 1 1 36 36 SER CB C 13 62.826 0.048 . 1 . . . . . 336 SER CB . 27598 1 106 . 1 1 36 36 SER N N 15 111.965 0.030 . 1 . . . . . 336 SER N . 27598 1 107 . 1 1 37 37 GLU H H 1 7.468 0.002 . 1 . . . . . 337 GLU H . 27598 1 108 . 1 1 37 37 GLU C C 13 178.423 0.025 . 1 . . . . . 337 GLU C . 27598 1 109 . 1 1 37 37 GLU CA C 13 59.252 0.018 . 1 . . . . . 337 GLU CA . 27598 1 110 . 1 1 37 37 GLU CB C 13 29.045 0.001 . 1 . . . . . 337 GLU CB . 27598 1 111 . 1 1 37 37 GLU N N 15 123.414 0.021 . 1 . . . . . 337 GLU N . 27598 1 112 . 1 1 38 38 LEU H H 1 7.965 0.002 . 1 . . . . . 338 LEU H . 27598 1 113 . 1 1 38 38 LEU C C 13 177.734 0.038 . 1 . . . . . 338 LEU C . 27598 1 114 . 1 1 38 38 LEU CA C 13 57.557 0.015 . 1 . . . . . 338 LEU CA . 27598 1 115 . 1 1 38 38 LEU CB C 13 41.429 0.018 . 1 . . . . . 338 LEU CB . 27598 1 116 . 1 1 38 38 LEU N N 15 119.482 0.032 . 1 . . . . . 338 LEU N . 27598 1 117 . 1 1 39 39 ARG H H 1 7.703 0.003 . 1 . . . . . 339 ARG H . 27598 1 118 . 1 1 39 39 ARG C C 13 176.966 0.027 . 1 . . . . . 339 ARG C . 27598 1 119 . 1 1 39 39 ARG CA C 13 59.746 0.015 . 1 . . . . . 339 ARG CA . 27598 1 120 . 1 1 39 39 ARG CB C 13 29.642 0.006 . 1 . . . . . 339 ARG CB . 27598 1 121 . 1 1 39 39 ARG N N 15 117.724 0.022 . 1 . . . . . 339 ARG N . 27598 1 122 . 1 1 40 40 ASP H H 1 8.405 0.006 . 1 . . . . . 340 ASP H . 27598 1 123 . 1 1 40 40 ASP C C 13 179.809 0.023 . 1 . . . . . 340 ASP C . 27598 1 124 . 1 1 40 40 ASP CA C 13 57.509 0.017 . 1 . . . . . 340 ASP CA . 27598 1 125 . 1 1 40 40 ASP CB C 13 39.094 0.016 . 1 . . . . . 340 ASP CB . 27598 1 126 . 1 1 40 40 ASP N N 15 118.005 0.021 . 1 . . . . . 340 ASP N . 27598 1 127 . 1 1 41 41 LYS H H 1 8.070 0.002 . 1 . . . . . 341 LYS H . 27598 1 128 . 1 1 41 41 LYS C C 13 177.674 0.027 . 1 . . . . . 341 LYS C . 27598 1 129 . 1 1 41 41 LYS CA C 13 60.367 0.012 . 1 . . . . . 341 LYS CA . 27598 1 130 . 1 1 41 41 LYS CB C 13 33.240 0.003 . 1 . . . . . 341 LYS CB . 27598 1 131 . 1 1 41 41 LYS N N 15 120.774 0.015 . 1 . . . . . 341 LYS N . 27598 1 132 . 1 1 42 42 ALA H H 1 7.758 0.003 . 1 . . . . . 342 ALA H . 27598 1 133 . 1 1 42 42 ALA C C 13 179.327 0.030 . 1 . . . . . 342 ALA C . 27598 1 134 . 1 1 42 42 ALA CA C 13 55.599 0.011 . 1 . . . . . 342 ALA CA . 27598 1 135 . 1 1 42 42 ALA CB C 13 16.103 0.008 . 1 . . . . . 342 ALA CB . 27598 1 136 . 1 1 42 42 ALA N N 15 119.445 0.025 . 1 . . . . . 342 ALA N . 27598 1 137 . 1 1 43 43 LEU H H 1 8.360 0.006 . 1 . . . . . 343 LEU H . 27598 1 138 . 1 1 43 43 LEU C C 13 182.373 0.036 . 1 . . . . . 343 LEU C . 27598 1 139 . 1 1 43 43 LEU CA C 13 57.562 0.008 . 1 . . . . . 343 LEU CA . 27598 1 140 . 1 1 43 43 LEU CB C 13 41.369 0.007 . 1 . . . . . 343 LEU CB . 27598 1 141 . 1 1 43 43 LEU N N 15 117.983 0.025 . 1 . . . . . 343 LEU N . 27598 1 142 . 1 1 44 44 GLU H H 1 8.374 0.003 . 1 . . . . . 344 GLU H . 27598 1 143 . 1 1 44 44 GLU C C 13 177.457 0.031 . 1 . . . . . 344 GLU C . 27598 1 144 . 1 1 44 44 GLU CA C 13 59.393 0.023 . 1 . . . . . 344 GLU CA . 27598 1 145 . 1 1 44 44 GLU CB C 13 29.860 0.015 . 1 . . . . . 344 GLU CB . 27598 1 146 . 1 1 44 44 GLU N N 15 123.612 0.018 . 1 . . . . . 344 GLU N . 27598 1 147 . 1 1 45 45 LEU H H 1 7.089 0.002 . 1 . . . . . 345 LEU H . 27598 1 148 . 1 1 45 45 LEU C C 13 175.861 0.024 . 1 . . . . . 345 LEU C . 27598 1 149 . 1 1 45 45 LEU CA C 13 54.004 0.008 . 1 . . . . . 345 LEU CA . 27598 1 150 . 1 1 45 45 LEU CB C 13 42.087 0.010 . 1 . . . . . 345 LEU CB . 27598 1 151 . 1 1 45 45 LEU N N 15 114.168 0.031 . 1 . . . . . 345 LEU N . 27598 1 152 . 1 1 46 46 GLY H H 1 7.823 0.002 . 1 . . . . . 346 GLY H . 27598 1 153 . 1 1 46 46 GLY C C 13 175.327 0.026 . 1 . . . . . 346 GLY C . 27598 1 154 . 1 1 46 46 GLY CA C 13 45.109 0.008 . 1 . . . . . 346 GLY CA . 27598 1 155 . 1 1 46 46 GLY N N 15 105.718 0.030 . 1 . . . . . 346 GLY N . 27598 1 156 . 1 1 47 47 ALA H H 1 7.669 0.002 . 1 . . . . . 347 ALA H . 27598 1 157 . 1 1 47 47 ALA C C 13 176.631 0.030 . 1 . . . . . 347 ALA C . 27598 1 158 . 1 1 47 47 ALA CA C 13 51.737 0.006 . 1 . . . . . 347 ALA CA . 27598 1 159 . 1 1 47 47 ALA CB C 13 19.360 0.002 . 1 . . . . . 347 ALA CB . 27598 1 160 . 1 1 47 47 ALA N N 15 121.522 0.029 . 1 . . . . . 347 ALA N . 27598 1 161 . 1 1 48 48 LYS H H 1 8.289 0.003 . 1 . . . . . 348 LYS H . 27598 1 162 . 1 1 48 48 LYS C C 13 174.648 0.030 . 1 . . . . . 348 LYS C . 27598 1 163 . 1 1 48 48 LYS CA C 13 54.276 0.000 . 1 . . . . . 348 LYS CA . 27598 1 164 . 1 1 48 48 LYS CB C 13 34.970 0.001 . 1 . . . . . 348 LYS CB . 27598 1 165 . 1 1 48 48 LYS N N 15 116.787 0.031 . 1 . . . . . 348 LYS N . 27598 1 166 . 1 1 49 49 TYR H H 1 8.649 0.002 . 1 . . . . . 349 TYR H . 27598 1 167 . 1 1 49 49 TYR C C 13 175.028 0.029 . 1 . . . . . 349 TYR C . 27598 1 168 . 1 1 49 49 TYR CA C 13 56.242 0.015 . 1 . . . . . 349 TYR CA . 27598 1 169 . 1 1 49 49 TYR CB C 13 42.575 0.008 . 1 . . . . . 349 TYR CB . 27598 1 170 . 1 1 49 49 TYR N N 15 121.326 0.027 . 1 . . . . . 349 TYR N . 27598 1 171 . 1 1 50 50 ARG H H 1 8.080 0.002 . 1 . . . . . 350 ARG H . 27598 1 172 . 1 1 50 50 ARG C C 13 173.673 0.000 . 1 . . . . . 350 ARG C . 27598 1 173 . 1 1 50 50 ARG CA C 13 51.082 0.000 . 1 . . . . . 350 ARG CA . 27598 1 174 . 1 1 50 50 ARG CB C 13 31.677 0.000 . 1 . . . . . 350 ARG CB . 27598 1 175 . 1 1 50 50 ARG N N 15 127.212 0.015 . 1 . . . . . 350 ARG N . 27598 1 176 . 1 1 51 51 PRO C C 13 175.531 0.000 . 1 . . . . . 351 PRO C . 27598 1 177 . 1 1 51 51 PRO CA C 13 63.810 0.000 . 1 . . . . . 351 PRO CA . 27598 1 178 . 1 1 51 51 PRO CB C 13 32.207 0.000 . 1 . . . . . 351 PRO CB . 27598 1 179 . 1 1 52 52 ASP H H 1 7.446 0.002 . 1 . . . . . 352 ASP H . 27598 1 180 . 1 1 52 52 ASP C C 13 172.738 0.025 . 1 . . . . . 352 ASP C . 27598 1 181 . 1 1 52 52 ASP CA C 13 51.519 0.005 . 1 . . . . . 352 ASP CA . 27598 1 182 . 1 1 52 52 ASP CB C 13 43.503 0.005 . 1 . . . . . 352 ASP CB . 27598 1 183 . 1 1 52 52 ASP N N 15 116.035 0.028 . 1 . . . . . 352 ASP N . 27598 1 184 . 1 1 53 53 TRP H H 1 9.015 0.002 . 1 . . . . . 353 TRP H . 27598 1 185 . 1 1 53 53 TRP C C 13 176.248 0.025 . 1 . . . . . 353 TRP C . 27598 1 186 . 1 1 53 53 TRP CA C 13 59.739 0.016 . 1 . . . . . 353 TRP CA . 27598 1 187 . 1 1 53 53 TRP CB C 13 28.993 0.002 . 1 . . . . . 353 TRP CB . 27598 1 188 . 1 1 53 53 TRP N N 15 118.992 0.017 . 1 . . . . . 353 TRP N . 27598 1 189 . 1 1 54 54 THR H H 1 7.233 0.009 . 1 . . . . . 354 THR H . 27598 1 190 . 1 1 54 54 THR C C 13 175.492 0.000 . 1 . . . . . 354 THR C . 27598 1 191 . 1 1 54 54 THR CA C 13 59.716 0.000 . 1 . . . . . 354 THR CA . 27598 1 192 . 1 1 54 54 THR CB C 13 73.016 0.000 . 1 . . . . . 354 THR CB . 27598 1 193 . 1 1 54 54 THR N N 15 119.024 0.020 . 1 . . . . . 354 THR N . 27598 1 194 . 1 1 55 55 ARG C C 13 176.658 0.000 . 1 . . . . . 355 ARG C . 27598 1 195 . 1 1 55 55 ARG CA C 13 58.369 0.000 . 1 . . . . . 355 ARG CA . 27598 1 196 . 1 1 55 55 ARG CB C 13 29.679 0.000 . 1 . . . . . 355 ARG CB . 27598 1 197 . 1 1 56 56 ASP H H 1 7.804 0.002 . 1 . . . . . 356 ASP H . 27598 1 198 . 1 1 56 56 ASP C C 13 175.577 0.026 . 1 . . . . . 356 ASP C . 27598 1 199 . 1 1 56 56 ASP CA C 13 51.967 0.012 . 1 . . . . . 356 ASP CA . 27598 1 200 . 1 1 56 56 ASP CB C 13 40.144 0.013 . 1 . . . . . 356 ASP CB . 27598 1 201 . 1 1 56 56 ASP N N 15 113.647 0.024 . 1 . . . . . 356 ASP N . 27598 1 202 . 1 1 57 57 SER H H 1 6.866 0.002 . 1 . . . . . 357 SER H . 27598 1 203 . 1 1 57 57 SER C C 13 173.354 0.000 . 1 . . . . . 357 SER C . 27598 1 204 . 1 1 57 57 SER CA C 13 60.663 0.023 . 1 . . . . . 357 SER CA . 27598 1 205 . 1 1 57 57 SER CB C 13 61.343 0.034 . 1 . . . . . 357 SER CB . 27598 1 206 . 1 1 57 57 SER N N 15 116.926 0.022 . 1 . . . . . 357 SER N . 27598 1 207 . 1 1 58 58 THR H H 1 9.312 0.002 . 1 . . . . . 358 THR H . 27598 1 208 . 1 1 58 58 THR C C 13 175.788 0.031 . 1 . . . . . 358 THR C . 27598 1 209 . 1 1 58 58 THR CA C 13 63.100 0.030 . 1 . . . . . 358 THR CA . 27598 1 210 . 1 1 58 58 THR CB C 13 69.982 0.001 . 1 . . . . . 358 THR CB . 27598 1 211 . 1 1 58 58 THR N N 15 112.860 0.025 . 1 . . . . . 358 THR N . 27598 1 212 . 1 1 59 59 HIS H H 1 8.181 0.007 . 1 . . . . . 359 HIS H . 27598 1 213 . 1 1 59 59 HIS C C 13 173.014 0.022 . 1 . . . . . 359 HIS C . 27598 1 214 . 1 1 59 59 HIS CA C 13 57.005 0.021 . 1 . . . . . 359 HIS CA . 27598 1 215 . 1 1 59 59 HIS CB C 13 34.674 0.015 . 1 . . . . . 359 HIS CB . 27598 1 216 . 1 1 59 59 HIS N N 15 123.100 0.026 . 1 . . . . . 359 HIS N . 27598 1 217 . 1 1 60 60 LEU H H 1 9.356 0.002 . 1 . . . . . 360 LEU H . 27598 1 218 . 1 1 60 60 LEU C C 13 174.901 0.034 . 1 . . . . . 360 LEU C . 27598 1 219 . 1 1 60 60 LEU CA C 13 53.206 0.013 . 1 . . . . . 360 LEU CA . 27598 1 220 . 1 1 60 60 LEU CB C 13 43.528 0.001 . 1 . . . . . 360 LEU CB . 27598 1 221 . 1 1 60 60 LEU N N 15 125.382 0.024 . 1 . . . . . 360 LEU N . 27598 1 222 . 1 1 61 61 ILE H H 1 9.740 0.002 . 1 . . . . . 361 ILE H . 27598 1 223 . 1 1 61 61 ILE C C 13 175.717 0.020 . 1 . . . . . 361 ILE C . 27598 1 224 . 1 1 61 61 ILE CA C 13 59.472 0.024 . 1 . . . . . 361 ILE CA . 27598 1 225 . 1 1 61 61 ILE CB C 13 36.299 0.003 . 1 . . . . . 361 ILE CB . 27598 1 226 . 1 1 61 61 ILE N N 15 128.486 0.024 . 1 . . . . . 361 ILE N . 27598 1 227 . 1 1 62 62 CYS H H 1 8.346 0.003 . 1 . . . . . 362 CYS H . 27598 1 228 . 1 1 62 62 CYS C C 13 174.176 0.024 . 1 . . . . . 362 CYS C . 27598 1 229 . 1 1 62 62 CYS CA C 13 57.502 0.019 . 1 . . . . . 362 CYS CA . 27598 1 230 . 1 1 62 62 CYS CB C 13 30.630 0.003 . 1 . . . . . 362 CYS CB . 27598 1 231 . 1 1 62 62 CYS N N 15 126.609 0.024 . 1 . . . . . 362 CYS N . 27598 1 232 . 1 1 63 63 ALA H H 1 7.993 0.002 . 1 . . . . . 363 ALA H . 27598 1 233 . 1 1 63 63 ALA C C 13 177.002 0.023 . 1 . . . . . 363 ALA C . 27598 1 234 . 1 1 63 63 ALA CA C 13 54.669 0.026 . 1 . . . . . 363 ALA CA . 27598 1 235 . 1 1 63 63 ALA CB C 13 19.499 0.009 . 1 . . . . . 363 ALA CB . 27598 1 236 . 1 1 63 63 ALA N N 15 128.463 0.020 . 1 . . . . . 363 ALA N . 27598 1 237 . 1 1 64 64 PHE H H 1 7.403 0.003 . 1 . . . . . 364 PHE H . 27598 1 238 . 1 1 64 64 PHE C C 13 173.968 0.032 . 1 . . . . . 364 PHE C . 27598 1 239 . 1 1 64 64 PHE CA C 13 55.490 0.011 . 1 . . . . . 364 PHE CA . 27598 1 240 . 1 1 64 64 PHE CB C 13 41.493 0.005 . 1 . . . . . 364 PHE CB . 27598 1 241 . 1 1 64 64 PHE N N 15 111.569 0.018 . 1 . . . . . 364 PHE N . 27598 1 242 . 1 1 65 65 ALA H H 1 8.605 0.003 . 1 . . . . . 365 ALA H . 27598 1 243 . 1 1 65 65 ALA C C 13 176.939 0.028 . 1 . . . . . 365 ALA C . 27598 1 244 . 1 1 65 65 ALA CA C 13 52.209 0.003 . 1 . . . . . 365 ALA CA . 27598 1 245 . 1 1 65 65 ALA CB C 13 18.714 0.011 . 1 . . . . . 365 ALA CB . 27598 1 246 . 1 1 65 65 ALA N N 15 121.793 0.019 . 1 . . . . . 365 ALA N . 27598 1 247 . 1 1 66 66 ASN H H 1 5.831 0.005 . 1 . . . . . 366 ASN H . 27598 1 248 . 1 1 66 66 ASN C C 13 174.570 0.029 . 1 . . . . . 366 ASN C . 27598 1 249 . 1 1 66 66 ASN CA C 13 54.211 0.000 . 1 . . . . . 366 ASN CA . 27598 1 250 . 1 1 66 66 ASN CB C 13 36.427 0.029 . 1 . . . . . 366 ASN CB . 27598 1 251 . 1 1 66 66 ASN N N 15 109.436 0.035 . 1 . . . . . 366 ASN N . 27598 1 252 . 1 1 67 67 THR H H 1 7.077 0.002 . 1 . . . . . 367 THR H . 27598 1 253 . 1 1 67 67 THR C C 13 173.817 0.000 . 1 . . . . . 367 THR C . 27598 1 254 . 1 1 67 67 THR CA C 13 60.168 0.000 . 1 . . . . . 367 THR CA . 27598 1 255 . 1 1 67 67 THR CB C 13 68.762 0.000 . 1 . . . . . 367 THR CB . 27598 1 256 . 1 1 67 67 THR N N 15 110.074 0.031 . 1 . . . . . 367 THR N . 27598 1 257 . 1 1 68 68 PRO C C 13 179.513 0.000 . 1 . . . . . 368 PRO C . 27598 1 258 . 1 1 68 68 PRO CA C 13 66.033 0.000 . 1 . . . . . 368 PRO CA . 27598 1 259 . 1 1 68 68 PRO CB C 13 31.818 0.000 . 1 . . . . . 368 PRO CB . 27598 1 260 . 1 1 69 69 LYS H H 1 8.067 0.003 . 1 . . . . . 369 LYS H . 27598 1 261 . 1 1 69 69 LYS C C 13 177.223 0.024 . 1 . . . . . 369 LYS C . 27598 1 262 . 1 1 69 69 LYS CA C 13 58.152 0.034 . 1 . . . . . 369 LYS CA . 27598 1 263 . 1 1 69 69 LYS CB C 13 31.715 0.019 . 1 . . . . . 369 LYS CB . 27598 1 264 . 1 1 69 69 LYS N N 15 116.539 0.018 . 1 . . . . . 369 LYS N . 27598 1 265 . 1 1 70 70 TYR H H 1 7.558 0.003 . 1 . . . . . 370 TYR H . 27598 1 266 . 1 1 70 70 TYR C C 13 176.176 0.032 . 1 . . . . . 370 TYR C . 27598 1 267 . 1 1 70 70 TYR CA C 13 61.450 0.025 . 1 . . . . . 370 TYR CA . 27598 1 268 . 1 1 70 70 TYR CB C 13 37.709 0.013 . 1 . . . . . 370 TYR CB . 27598 1 269 . 1 1 70 70 TYR N N 15 119.314 0.023 . 1 . . . . . 370 TYR N . 27598 1 270 . 1 1 71 71 SER H H 1 8.150 0.002 . 1 . . . . . 371 SER H . 27598 1 271 . 1 1 71 71 SER C C 13 177.214 0.036 . 1 . . . . . 371 SER C . 27598 1 272 . 1 1 71 71 SER CA C 13 61.793 0.021 . 1 . . . . . 371 SER CA . 27598 1 273 . 1 1 71 71 SER CB C 13 62.609 0.054 . 1 . . . . . 371 SER CB . 27598 1 274 . 1 1 71 71 SER N N 15 112.992 0.020 . 1 . . . . . 371 SER N . 27598 1 275 . 1 1 72 72 GLN H H 1 8.043 0.003 . 1 . . . . . 372 GLN H . 27598 1 276 . 1 1 72 72 GLN C C 13 178.236 0.023 . 1 . . . . . 372 GLN C . 27598 1 277 . 1 1 72 72 GLN CA C 13 58.349 0.014 . 1 . . . . . 372 GLN CA . 27598 1 278 . 1 1 72 72 GLN CB C 13 28.355 0.007 . 1 . . . . . 372 GLN CB . 27598 1 279 . 1 1 72 72 GLN N N 15 122.696 0.026 . 1 . . . . . 372 GLN N . 27598 1 280 . 1 1 73 73 VAL H H 1 8.069 0.002 . 1 . . . . . 373 VAL H . 27598 1 281 . 1 1 73 73 VAL C C 13 178.221 0.020 . 1 . . . . . 373 VAL C . 27598 1 282 . 1 1 73 73 VAL CA C 13 66.539 0.010 . 1 . . . . . 373 VAL CA . 27598 1 283 . 1 1 73 73 VAL CB C 13 29.887 0.035 . 1 . . . . . 373 VAL CB . 27598 1 284 . 1 1 73 73 VAL N N 15 119.784 0.020 . 1 . . . . . 373 VAL N . 27598 1 285 . 1 1 74 74 LEU H H 1 8.383 0.002 . 1 . . . . . 374 LEU H . 27598 1 286 . 1 1 74 74 LEU C C 13 181.591 0.026 . 1 . . . . . 374 LEU C . 27598 1 287 . 1 1 74 74 LEU CA C 13 58.063 0.011 . 1 . . . . . 374 LEU CA . 27598 1 288 . 1 1 74 74 LEU CB C 13 41.800 0.038 . 1 . . . . . 374 LEU CB . 27598 1 289 . 1 1 74 74 LEU N N 15 123.113 0.026 . 1 . . . . . 374 LEU N . 27598 1 290 . 1 1 75 75 GLY H H 1 7.668 0.003 . 1 . . . . . 375 GLY H . 27598 1 291 . 1 1 75 75 GLY C C 13 174.954 0.028 . 1 . . . . . 375 GLY C . 27598 1 292 . 1 1 75 75 GLY CA C 13 46.521 0.004 . 1 . . . . . 375 GLY CA . 27598 1 293 . 1 1 75 75 GLY N N 15 105.626 0.029 . 1 . . . . . 375 GLY N . 27598 1 294 . 1 1 76 76 LEU H H 1 7.202 0.005 . 1 . . . . . 376 LEU H . 27598 1 295 . 1 1 76 76 LEU C C 13 177.711 0.032 . 1 . . . . . 376 LEU C . 27598 1 296 . 1 1 76 76 LEU CA C 13 54.691 0.005 . 1 . . . . . 376 LEU CA . 27598 1 297 . 1 1 76 76 LEU CB C 13 42.424 0.023 . 1 . . . . . 376 LEU CB . 27598 1 298 . 1 1 76 76 LEU N N 15 118.972 0.023 . 1 . . . . . 376 LEU N . 27598 1 299 . 1 1 77 77 GLY H H 1 7.862 0.003 . 1 . . . . . 377 GLY H . 27598 1 300 . 1 1 77 77 GLY C C 13 175.528 0.024 . 1 . . . . . 377 GLY C . 27598 1 301 . 1 1 77 77 GLY CA C 13 45.763 0.011 . 1 . . . . . 377 GLY CA . 27598 1 302 . 1 1 77 77 GLY N N 15 108.466 0.029 . 1 . . . . . 377 GLY N . 27598 1 303 . 1 1 78 78 GLY H H 1 7.745 0.002 . 1 . . . . . 378 GLY H . 27598 1 304 . 1 1 78 78 GLY C C 13 171.730 0.029 . 1 . . . . . 378 GLY C . 27598 1 305 . 1 1 78 78 GLY CA C 13 44.688 0.006 . 1 . . . . . 378 GLY CA . 27598 1 306 . 1 1 78 78 GLY N N 15 105.823 0.034 . 1 . . . . . 378 GLY N . 27598 1 307 . 1 1 79 79 ARG H H 1 7.528 0.004 . 1 . . . . . 379 ARG H . 27598 1 308 . 1 1 79 79 ARG C C 13 174.340 0.025 . 1 . . . . . 379 ARG C . 27598 1 309 . 1 1 79 79 ARG CA C 13 55.747 0.005 . 1 . . . . . 379 ARG CA . 27598 1 310 . 1 1 79 79 ARG CB C 13 30.954 0.007 . 1 . . . . . 379 ARG CB . 27598 1 311 . 1 1 79 79 ARG N N 15 119.151 0.028 . 1 . . . . . 379 ARG N . 27598 1 312 . 1 1 80 80 ILE H H 1 8.230 0.002 . 1 . . . . . 380 ILE H . 27598 1 313 . 1 1 80 80 ILE C C 13 176.039 0.028 . 1 . . . . . 380 ILE C . 27598 1 314 . 1 1 80 80 ILE CA C 13 61.077 0.016 . 1 . . . . . 380 ILE CA . 27598 1 315 . 1 1 80 80 ILE CB C 13 38.555 0.003 . 1 . . . . . 380 ILE CB . 27598 1 316 . 1 1 80 80 ILE N N 15 124.916 0.037 . 1 . . . . . 380 ILE N . 27598 1 317 . 1 1 81 81 VAL H H 1 9.516 0.002 . 1 . . . . . 381 VAL H . 27598 1 318 . 1 1 81 81 VAL C C 13 173.976 0.030 . 1 . . . . . 381 VAL C . 27598 1 319 . 1 1 81 81 VAL CA C 13 58.754 0.006 . 1 . . . . . 381 VAL CA . 27598 1 320 . 1 1 81 81 VAL CB C 13 36.529 0.024 . 1 . . . . . 381 VAL CB . 27598 1 321 . 1 1 81 81 VAL N N 15 122.015 0.019 . 1 . . . . . 381 VAL N . 27598 1 322 . 1 1 82 82 ARG H H 1 8.486 0.002 . 1 . . . . . 382 ARG H . 27598 1 323 . 1 1 82 82 ARG C C 13 179.253 0.030 . 1 . . . . . 382 ARG C . 27598 1 324 . 1 1 82 82 ARG CA C 13 56.032 0.024 . 1 . . . . . 382 ARG CA . 27598 1 325 . 1 1 82 82 ARG CB C 13 32.975 0.004 . 1 . . . . . 382 ARG CB . 27598 1 326 . 1 1 82 82 ARG N N 15 118.559 0.015 . 1 . . . . . 382 ARG N . 27598 1 327 . 1 1 83 83 LYS H H 1 9.976 0.002 . 1 . . . . . 383 LYS H . 27598 1 328 . 1 1 83 83 LYS C C 13 176.717 0.031 . 1 . . . . . 383 LYS C . 27598 1 329 . 1 1 83 83 LYS CA C 13 58.925 0.009 . 1 . . . . . 383 LYS CA . 27598 1 330 . 1 1 83 83 LYS CB C 13 32.819 0.065 . 1 . . . . . 383 LYS CB . 27598 1 331 . 1 1 83 83 LYS N N 15 119.446 0.028 . 1 . . . . . 383 LYS N . 27598 1 332 . 1 1 84 84 GLU H H 1 9.081 0.002 . 1 . . . . . 384 GLU H . 27598 1 333 . 1 1 84 84 GLU C C 13 175.684 0.023 . 1 . . . . . 384 GLU C . 27598 1 334 . 1 1 84 84 GLU CA C 13 61.364 0.016 . 1 . . . . . 384 GLU CA . 27598 1 335 . 1 1 84 84 GLU CB C 13 28.159 0.004 . 1 . . . . . 384 GLU CB . 27598 1 336 . 1 1 84 84 GLU N N 15 119.536 0.022 . 1 . . . . . 384 GLU N . 27598 1 337 . 1 1 85 85 TRP H H 1 7.924 0.002 . 1 . . . . . 385 TRP H . 27598 1 338 . 1 1 85 85 TRP C C 13 177.749 0.037 . 1 . . . . . 385 TRP C . 27598 1 339 . 1 1 85 85 TRP CA C 13 61.196 0.045 . 1 . . . . . 385 TRP CA . 27598 1 340 . 1 1 85 85 TRP CB C 13 28.325 0.009 . 1 . . . . . 385 TRP CB . 27598 1 341 . 1 1 85 85 TRP N N 15 120.085 0.031 . 1 . . . . . 385 TRP N . 27598 1 342 . 1 1 86 86 VAL H H 1 6.921 0.003 . 1 . . . . . 386 VAL H . 27598 1 343 . 1 1 86 86 VAL C C 13 177.023 0.037 . 1 . . . . . 386 VAL C . 27598 1 344 . 1 1 86 86 VAL CA C 13 66.112 0.027 . 1 . . . . . 386 VAL CA . 27598 1 345 . 1 1 86 86 VAL CB C 13 31.974 0.010 . 1 . . . . . 386 VAL CB . 27598 1 346 . 1 1 86 86 VAL N N 15 115.779 0.031 . 1 . . . . . 386 VAL N . 27598 1 347 . 1 1 87 87 LEU H H 1 7.184 0.003 . 1 . . . . . 387 LEU H . 27598 1 348 . 1 1 87 87 LEU C C 13 179.774 0.023 . 1 . . . . . 387 LEU C . 27598 1 349 . 1 1 87 87 LEU CA C 13 57.897 0.019 . 1 . . . . . 387 LEU CA . 27598 1 350 . 1 1 87 87 LEU CB C 13 40.657 0.012 . 1 . . . . . 387 LEU CB . 27598 1 351 . 1 1 87 87 LEU N N 15 115.308 0.025 . 1 . . . . . 387 LEU N . 27598 1 352 . 1 1 88 88 ASP H H 1 9.128 0.003 . 1 . . . . . 388 ASP H . 27598 1 353 . 1 1 88 88 ASP C C 13 178.351 0.027 . 1 . . . . . 388 ASP C . 27598 1 354 . 1 1 88 88 ASP CA C 13 57.490 0.047 . 1 . . . . . 388 ASP CA . 27598 1 355 . 1 1 88 88 ASP CB C 13 38.634 0.008 . 1 . . . . . 388 ASP CB . 27598 1 356 . 1 1 88 88 ASP N N 15 121.068 0.031 . 1 . . . . . 388 ASP N . 27598 1 357 . 1 1 89 89 CYS H H 1 7.918 0.002 . 1 . . . . . 389 CYS H . 27598 1 358 . 1 1 89 89 CYS C C 13 176.662 0.030 . 1 . . . . . 389 CYS C . 27598 1 359 . 1 1 89 89 CYS CA C 13 63.676 0.023 . 1 . . . . . 389 CYS CA . 27598 1 360 . 1 1 89 89 CYS CB C 13 27.390 0.002 . 1 . . . . . 389 CYS CB . 27598 1 361 . 1 1 89 89 CYS N N 15 119.198 0.024 . 1 . . . . . 389 CYS N . 27598 1 362 . 1 1 90 90 HIS H H 1 7.929 0.007 . 1 . . . . . 390 HIS H . 27598 1 363 . 1 1 90 90 HIS C C 13 177.127 0.023 . 1 . . . . . 390 HIS C . 27598 1 364 . 1 1 90 90 HIS CA C 13 61.789 0.017 . 1 . . . . . 390 HIS CA . 27598 1 365 . 1 1 90 90 HIS CB C 13 31.654 0.007 . 1 . . . . . 390 HIS CB . 27598 1 366 . 1 1 90 90 HIS N N 15 116.365 0.020 . 1 . . . . . 390 HIS N . 27598 1 367 . 1 1 91 91 ARG H H 1 8.220 0.003 . 1 . . . . . 391 ARG H . 27598 1 368 . 1 1 91 91 ARG C C 13 178.870 0.029 . 1 . . . . . 391 ARG C . 27598 1 369 . 1 1 91 91 ARG CA C 13 59.148 0.018 . 1 . . . . . 391 ARG CA . 27598 1 370 . 1 1 91 91 ARG CB C 13 30.812 0.004 . 1 . . . . . 391 ARG CB . 27598 1 371 . 1 1 91 91 ARG N N 15 118.195 0.027 . 1 . . . . . 391 ARG N . 27598 1 372 . 1 1 92 92 MET H H 1 8.490 0.002 . 1 . . . . . 392 MET H . 27598 1 373 . 1 1 92 92 MET C C 13 175.104 0.030 . 1 . . . . . 392 MET C . 27598 1 374 . 1 1 92 92 MET CA C 13 55.797 0.013 . 1 . . . . . 392 MET CA . 27598 1 375 . 1 1 92 92 MET CB C 13 31.983 0.000 . 1 . . . . . 392 MET CB . 27598 1 376 . 1 1 92 92 MET N N 15 114.154 0.026 . 1 . . . . . 392 MET N . 27598 1 377 . 1 1 93 93 ARG H H 1 7.724 0.003 . 1 . . . . . 393 ARG H . 27598 1 378 . 1 1 93 93 ARG C C 13 174.545 0.025 . 1 . . . . . 393 ARG C . 27598 1 379 . 1 1 93 93 ARG CA C 13 56.774 0.055 . 1 . . . . . 393 ARG CA . 27598 1 380 . 1 1 93 93 ARG CB C 13 27.068 0.036 . 1 . . . . . 393 ARG CB . 27598 1 381 . 1 1 93 93 ARG N N 15 118.061 0.019 . 1 . . . . . 393 ARG N . 27598 1 382 . 1 1 94 94 ARG H H 1 7.949 0.002 . 1 . . . . . 394 ARG H . 27598 1 383 . 1 1 94 94 ARG C C 13 172.869 0.027 . 1 . . . . . 394 ARG C . 27598 1 384 . 1 1 94 94 ARG CA C 13 54.738 0.006 . 1 . . . . . 394 ARG CA . 27598 1 385 . 1 1 94 94 ARG CB C 13 33.672 0.005 . 1 . . . . . 394 ARG CB . 27598 1 386 . 1 1 94 94 ARG N N 15 114.483 0.017 . 1 . . . . . 394 ARG N . 27598 1 387 . 1 1 95 95 ARG H H 1 8.797 0.002 . 1 . . . . . 395 ARG H . 27598 1 388 . 1 1 95 95 ARG C C 13 175.238 0.027 . 1 . . . . . 395 ARG C . 27598 1 389 . 1 1 95 95 ARG CA C 13 55.594 0.028 . 1 . . . . . 395 ARG CA . 27598 1 390 . 1 1 95 95 ARG CB C 13 29.055 0.012 . 1 . . . . . 395 ARG CB . 27598 1 391 . 1 1 95 95 ARG N N 15 120.594 0.022 . 1 . . . . . 395 ARG N . 27598 1 392 . 1 1 96 96 LEU H H 1 7.614 0.002 . 1 . . . . . 396 LEU H . 27598 1 393 . 1 1 96 96 LEU C C 13 175.287 0.000 . 1 . . . . . 396 LEU C . 27598 1 394 . 1 1 96 96 LEU CA C 13 52.872 0.000 . 1 . . . . . 396 LEU CA . 27598 1 395 . 1 1 96 96 LEU CB C 13 41.406 0.000 . 1 . . . . . 396 LEU CB . 27598 1 396 . 1 1 96 96 LEU N N 15 131.766 0.019 . 1 . . . . . 396 LEU N . 27598 1 397 . 1 1 97 97 PRO C C 13 178.057 0.000 . 1 . . . . . 397 PRO C . 27598 1 398 . 1 1 97 97 PRO CA C 13 63.243 0.000 . 1 . . . . . 397 PRO CA . 27598 1 399 . 1 1 97 97 PRO CB C 13 32.042 0.000 . 1 . . . . . 397 PRO CB . 27598 1 400 . 1 1 98 98 SER H H 1 8.720 0.002 . 1 . . . . . 398 SER H . 27598 1 401 . 1 1 98 98 SER C C 13 176.978 0.000 . 1 . . . . . 398 SER C . 27598 1 402 . 1 1 98 98 SER CA C 13 60.961 0.060 . 1 . . . . . 398 SER CA . 27598 1 403 . 1 1 98 98 SER CB C 13 62.370 0.044 . 1 . . . . . 398 SER CB . 27598 1 404 . 1 1 98 98 SER N N 15 119.782 0.025 . 1 . . . . . 398 SER N . 27598 1 405 . 1 1 99 99 ARG H H 1 8.026 0.003 . 1 . . . . . 399 ARG H . 27598 1 406 . 1 1 99 99 ARG C C 13 177.682 0.027 . 1 . . . . . 399 ARG C . 27598 1 407 . 1 1 99 99 ARG CA C 13 59.682 0.009 . 1 . . . . . 399 ARG CA . 27598 1 408 . 1 1 99 99 ARG CB C 13 29.931 0.026 . 1 . . . . . 399 ARG CB . 27598 1 409 . 1 1 99 99 ARG N N 15 121.506 0.025 . 1 . . . . . 399 ARG N . 27598 1 410 . 1 1 100 100 ARG H H 1 7.957 0.006 . 1 . . . . . 400 ARG H . 27598 1 411 . 1 1 100 100 ARG C C 13 175.705 0.022 . 1 . . . . . 400 ARG C . 27598 1 412 . 1 1 100 100 ARG CA C 13 57.460 0.004 . 1 . . . . . 400 ARG CA . 27598 1 413 . 1 1 100 100 ARG CB C 13 29.752 0.027 . 1 . . . . . 400 ARG CB . 27598 1 414 . 1 1 100 100 ARG N N 15 116.303 0.032 . 1 . . . . . 400 ARG N . 27598 1 415 . 1 1 101 101 TYR H H 1 8.153 0.002 . 1 . . . . . 401 TYR H . 27598 1 416 . 1 1 101 101 TYR C C 13 174.718 0.022 . 1 . . . . . 401 TYR C . 27598 1 417 . 1 1 101 101 TYR CA C 13 57.119 0.036 . 1 . . . . . 401 TYR CA . 27598 1 418 . 1 1 101 101 TYR CB C 13 40.269 0.015 . 1 . . . . . 401 TYR CB . 27598 1 419 . 1 1 101 101 TYR N N 15 116.364 0.025 . 1 . . . . . 401 TYR N . 27598 1 420 . 1 1 102 102 LEU H H 1 7.213 0.002 . 1 . . . . . 402 LEU H . 27598 1 421 . 1 1 102 102 LEU C C 13 178.177 0.030 . 1 . . . . . 402 LEU C . 27598 1 422 . 1 1 102 102 LEU CA C 13 56.139 0.006 . 1 . . . . . 402 LEU CA . 27598 1 423 . 1 1 102 102 LEU CB C 13 42.781 0.006 . 1 . . . . . 402 LEU CB . 27598 1 424 . 1 1 102 102 LEU N N 15 120.602 0.018 . 1 . . . . . 402 LEU N . 27598 1 425 . 1 1 103 103 MET H H 1 9.042 0.004 . 1 . . . . . 403 MET H . 27598 1 426 . 1 1 103 103 MET C C 13 175.421 0.027 . 1 . . . . . 403 MET C . 27598 1 427 . 1 1 103 103 MET CA C 13 56.252 0.017 . 1 . . . . . 403 MET CA . 27598 1 428 . 1 1 103 103 MET CB C 13 34.758 0.005 . 1 . . . . . 403 MET CB . 27598 1 429 . 1 1 103 103 MET N N 15 123.200 0.014 . 1 . . . . . 403 MET N . 27598 1 430 . 1 1 104 104 ALA H H 1 8.156 0.005 . 1 . . . . . 404 ALA H . 27598 1 431 . 1 1 104 104 ALA C C 13 176.220 0.035 . 1 . . . . . 404 ALA C . 27598 1 432 . 1 1 104 104 ALA CA C 13 51.984 0.009 . 1 . . . . . 404 ALA CA . 27598 1 433 . 1 1 104 104 ALA CB C 13 21.160 0.010 . 1 . . . . . 404 ALA CB . 27598 1 434 . 1 1 104 104 ALA N N 15 123.058 0.045 . 1 . . . . . 404 ALA N . 27598 1 435 . 1 1 105 105 GLY H H 1 8.249 0.002 . 1 . . . . . 405 GLY H . 27598 1 436 . 1 1 105 105 GLY C C 13 171.710 0.000 . 1 . . . . . 405 GLY C . 27598 1 437 . 1 1 105 105 GLY CA C 13 44.475 0.000 . 1 . . . . . 405 GLY CA . 27598 1 438 . 1 1 105 105 GLY N N 15 107.251 0.031 . 1 . . . . . 405 GLY N . 27598 1 439 . 1 1 106 106 PRO C C 13 177.499 0.000 . 1 . . . . . 406 PRO C . 27598 1 440 . 1 1 106 106 PRO CA C 13 63.551 0.000 . 1 . . . . . 406 PRO CA . 27598 1 441 . 1 1 106 106 PRO CB C 13 31.990 0.000 . 1 . . . . . 406 PRO CB . 27598 1 442 . 1 1 107 107 GLY H H 1 8.563 0.002 . 1 . . . . . 407 GLY H . 27598 1 443 . 1 1 107 107 GLY C C 13 173.594 0.022 . 1 . . . . . 407 GLY C . 27598 1 444 . 1 1 107 107 GLY CA C 13 45.336 0.004 . 1 . . . . . 407 GLY CA . 27598 1 445 . 1 1 107 107 GLY N N 15 110.307 0.032 . 1 . . . . . 407 GLY N . 27598 1 446 . 1 1 108 108 SER H H 1 7.832 0.002 . 1 . . . . . 408 SER H . 27598 1 447 . 1 1 108 108 SER C C 13 178.731 0.000 . 1 . . . . . 408 SER C . 27598 1 448 . 1 1 108 108 SER CA C 13 59.997 0.000 . 1 . . . . . 408 SER CA . 27598 1 449 . 1 1 108 108 SER CB C 13 64.990 0.000 . 1 . . . . . 408 SER CB . 27598 1 450 . 1 1 108 108 SER N N 15 121.059 0.029 . 1 . . . . . 408 SER N . 27598 1 stop_ save_