data_53371 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53371 _Entry.Title ; hDVL2 PDZ domain (265-361) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-09-23 _Entry.Accession_date 2025-09-23 _Entry.Last_release_date 2025-09-23 _Entry.Original_release_date 2025-09-23 _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 'Human Dishevelled-2 PDZ domain' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Trevor Rutherford . J. . 0000-0001-7294-1668 53371 2 Mariann Bienz . . . 0000-0002-7170-8706 53371 3 Melissa Gammons . V. . 0000-0001-9661-9331 53371 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MRC Laboratory of Molecular Biology' . 53371 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53371 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 53371 '15N chemical shifts' 93 53371 '1H chemical shifts' 93 53371 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 . . 2025-09-26 . original BMRB . 53371 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53371 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 27744318 _Citation.DOI 10.1242/jcs195685 _Citation.Full_citation . _Citation.Title ; Essential role of the Dishevelled DEP domain in a Wnt-dependent human cell-based complementation assay ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Cell Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 20 _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 3892 _Citation.Page_last 3902 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Melissa Gammons . V. . . 53371 1 2 Trevor Rutherford . J. . . 53371 1 3 Zachary Steinhart . . . . 53371 1 4 Stephane Angers . . . . 53371 1 5 Mariann Bienz . . . . 53371 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53371 _Assembly.ID 1 _Assembly.Name PDZ _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 10905 _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 PDZ 1 $entity_1 . . yes native no no . . . 53371 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53371 _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 ; SGRGSIITVTLNMEKYNFLG ISIVGQSNERGDGGIYIGSI MKGGAVAADGRIEPGDMLLQ VNDMNFENMSNDDAVRVLRD IVHKPGPIVLTVAKCWDPSP QA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 265-361 _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10905 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The PDZ domain sequence is residues 265-361, and the construct has a 5 amino acid N-terminal linker that is not in the native sequence. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O14641 . DVL2.HUMAN . . . . . . . . . . . . . . 53371 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -5 SER . 53371 1 2 -4 GLY . 53371 1 3 -3 ARG . 53371 1 4 -2 GLY . 53371 1 5 -1 SER . 53371 1 6 265 ILE . 53371 1 7 266 ILE . 53371 1 8 267 THR . 53371 1 9 268 VAL . 53371 1 10 269 THR . 53371 1 11 270 LEU . 53371 1 12 271 ASN . 53371 1 13 272 MET . 53371 1 14 273 GLU . 53371 1 15 274 LYS . 53371 1 16 275 TYR . 53371 1 17 276 ASN . 53371 1 18 277 PHE . 53371 1 19 278 LEU . 53371 1 20 279 GLY . 53371 1 21 280 ILE . 53371 1 22 281 SER . 53371 1 23 282 ILE . 53371 1 24 283 VAL . 53371 1 25 284 GLY . 53371 1 26 285 GLN . 53371 1 27 286 SER . 53371 1 28 287 ASN . 53371 1 29 288 GLU . 53371 1 30 289 ARG . 53371 1 31 290 GLY . 53371 1 32 291 ASP . 53371 1 33 292 GLY . 53371 1 34 293 GLY . 53371 1 35 294 ILE . 53371 1 36 295 TYR . 53371 1 37 296 ILE . 53371 1 38 297 GLY . 53371 1 39 298 SER . 53371 1 40 299 ILE . 53371 1 41 300 MET . 53371 1 42 301 LYS . 53371 1 43 302 GLY . 53371 1 44 303 GLY . 53371 1 45 304 ALA . 53371 1 46 305 VAL . 53371 1 47 306 ALA . 53371 1 48 307 ALA . 53371 1 49 308 ASP . 53371 1 50 309 GLY . 53371 1 51 310 ARG . 53371 1 52 311 ILE . 53371 1 53 312 GLU . 53371 1 54 313 PRO . 53371 1 55 314 GLY . 53371 1 56 315 ASP . 53371 1 57 316 MET . 53371 1 58 317 LEU . 53371 1 59 318 LEU . 53371 1 60 319 GLN . 53371 1 61 320 VAL . 53371 1 62 321 ASN . 53371 1 63 322 ASP . 53371 1 64 323 MET . 53371 1 65 324 ASN . 53371 1 66 325 PHE . 53371 1 67 326 GLU . 53371 1 68 327 ASN . 53371 1 69 328 MET . 53371 1 70 329 SER . 53371 1 71 330 ASN . 53371 1 72 331 ASP . 53371 1 73 332 ASP . 53371 1 74 333 ALA . 53371 1 75 334 VAL . 53371 1 76 335 ARG . 53371 1 77 336 VAL . 53371 1 78 337 LEU . 53371 1 79 338 ARG . 53371 1 80 339 ASP . 53371 1 81 340 ILE . 53371 1 82 341 VAL . 53371 1 83 342 HIS . 53371 1 84 343 LYS . 53371 1 85 344 PRO . 53371 1 86 345 GLY . 53371 1 87 346 PRO . 53371 1 88 347 ILE . 53371 1 89 348 VAL . 53371 1 90 349 LEU . 53371 1 91 350 THR . 53371 1 92 351 VAL . 53371 1 93 352 ALA . 53371 1 94 353 LYS . 53371 1 95 354 CYS . 53371 1 96 355 TRP . 53371 1 97 356 ASP . 53371 1 98 357 PRO . 53371 1 99 358 SER . 53371 1 100 359 PRO . 53371 1 101 360 GLN . 53371 1 102 361 ALA . 53371 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 53371 1 . GLY 2 2 53371 1 . ARG 3 3 53371 1 . GLY 4 4 53371 1 . SER 5 5 53371 1 . ILE 6 6 53371 1 . ILE 7 7 53371 1 . THR 8 8 53371 1 . VAL 9 9 53371 1 . THR 10 10 53371 1 . LEU 11 11 53371 1 . ASN 12 12 53371 1 . MET 13 13 53371 1 . GLU 14 14 53371 1 . LYS 15 15 53371 1 . TYR 16 16 53371 1 . ASN 17 17 53371 1 . PHE 18 18 53371 1 . LEU 19 19 53371 1 . GLY 20 20 53371 1 . ILE 21 21 53371 1 . SER 22 22 53371 1 . ILE 23 23 53371 1 . VAL 24 24 53371 1 . GLY 25 25 53371 1 . GLN 26 26 53371 1 . SER 27 27 53371 1 . ASN 28 28 53371 1 . GLU 29 29 53371 1 . ARG 30 30 53371 1 . GLY 31 31 53371 1 . ASP 32 32 53371 1 . GLY 33 33 53371 1 . GLY 34 34 53371 1 . ILE 35 35 53371 1 . TYR 36 36 53371 1 . ILE 37 37 53371 1 . GLY 38 38 53371 1 . SER 39 39 53371 1 . ILE 40 40 53371 1 . MET 41 41 53371 1 . LYS 42 42 53371 1 . GLY 43 43 53371 1 . GLY 44 44 53371 1 . ALA 45 45 53371 1 . VAL 46 46 53371 1 . ALA 47 47 53371 1 . ALA 48 48 53371 1 . ASP 49 49 53371 1 . GLY 50 50 53371 1 . ARG 51 51 53371 1 . ILE 52 52 53371 1 . GLU 53 53 53371 1 . PRO 54 54 53371 1 . GLY 55 55 53371 1 . ASP 56 56 53371 1 . MET 57 57 53371 1 . LEU 58 58 53371 1 . LEU 59 59 53371 1 . GLN 60 60 53371 1 . VAL 61 61 53371 1 . ASN 62 62 53371 1 . ASP 63 63 53371 1 . MET 64 64 53371 1 . ASN 65 65 53371 1 . PHE 66 66 53371 1 . GLU 67 67 53371 1 . ASN 68 68 53371 1 . MET 69 69 53371 1 . SER 70 70 53371 1 . ASN 71 71 53371 1 . ASP 72 72 53371 1 . ASP 73 73 53371 1 . ALA 74 74 53371 1 . VAL 75 75 53371 1 . ARG 76 76 53371 1 . VAL 77 77 53371 1 . LEU 78 78 53371 1 . ARG 79 79 53371 1 . ASP 80 80 53371 1 . ILE 81 81 53371 1 . VAL 82 82 53371 1 . HIS 83 83 53371 1 . LYS 84 84 53371 1 . PRO 85 85 53371 1 . GLY 86 86 53371 1 . PRO 87 87 53371 1 . ILE 88 88 53371 1 . VAL 89 89 53371 1 . LEU 90 90 53371 1 . THR 91 91 53371 1 . VAL 92 92 53371 1 . ALA 93 93 53371 1 . LYS 94 94 53371 1 . CYS 95 95 53371 1 . TRP 96 96 53371 1 . ASP 97 97 53371 1 . PRO 98 98 53371 1 . SER 99 99 53371 1 . PRO 100 100 53371 1 . GLN 101 101 53371 1 . ALA 102 102 53371 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 53371 _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 . . . . . . . . . . . . . 53371 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 53371 _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 BL21-CodonPlus(DE3)-RIL . . plasmid . . pETM-11 . . . 53371 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53371 _Sample.ID 1 _Sample.Name 13C,15N-PDZ _Sample.Type solution _Sample.Sub_type . _Sample.Details '500uM 13C and 15N labeled PDZ, physiological ionic strength phosphate buffer pH 6.7' _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 PDZ '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53371 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 53371 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 53371 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53371 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53371 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 53371 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'double-labeled sample' _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' 210 . mM 53371 1 pH 6.7 . pH 53371 1 pressure 1 . atm 53371 1 temperature 298 . K 53371 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53371 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53371 1 processing . 53371 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53371 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53371 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53371 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53371 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53371 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III 600' _NMR_spectrometer.Details '5mm TCI H/C/N/D cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53371 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53371 1 2 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'constant time in t2' 53371 1 3 '3D HN(CA)CO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'semi-constant time in t2' 53371 1 4 '3D HNCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'semi-constant time in t2' 53371 1 5 '3D CBCA(CO)NH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'constant time in t2' 53371 1 6 '3D HNCANH' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'semi-constant time in t1 and t2' 53371 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' fHSQC.zip . 'NMR experiment directory' . 'Bruker dataset directory' 53371 1 2 '3D HNCO' HNCO.zip . 'NMR experiment directory' . 'Bruker dataset directory' 53371 1 3 '3D HN(CA)CO' HNcaCO.zip . 'NMR experiment directory' . 'Bruker dataset directory' 53371 1 4 '3D HNCACB' HNCACB.zip . 'NMR experiment directory' . 'Bruker dataset directory' 53371 1 5 '3D CBCA(CO)NH' CBCAcoNH.zip . 'NMR experiment directory' . 'Bruker dataset directory' 53371 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 53371 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'sample 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 0.0 external indirect . . . . . . 53371 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 53371 1 N 15 DSS 'methylene protons' . . . . ppm 0.0 external indirect . . . . . . 53371 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 53371 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'sample 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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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 'digital resolution (ppm/point)' _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' . . . 53371 1 3 '3D HN(CA)CO' . . . 53371 1 4 '3D HNCACB' . . . 53371 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 2 $software_2 . . 53371 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 3 3 ARG H H 1 8.321 0.01 . 1 . . . . . -3 R H . 53371 1 2 . 1 . 1 3 3 ARG C C 13 176.407 0.05 . 1 . . . . . -3 R C . 53371 1 3 . 1 . 1 3 3 ARG CA C 13 56.319 0.1 . 1 . . . . . -3 R CA . 53371 1 4 . 1 . 1 3 3 ARG CB C 13 31.117 0.1 . 1 . . . . . -3 R CB . 53371 1 5 . 1 . 1 3 3 ARG N N 15 120.802 0.02 . 1 . . . . . -3 R N . 53371 1 6 . 1 . 1 4 4 GLY H H 1 8.315 0.01 . 1 . . . . . -2 G H . 53371 1 7 . 1 . 1 4 4 GLY C C 13 173.671 0.05 . 1 . . . . . -2 G C . 53371 1 8 . 1 . 1 4 4 GLY CA C 13 45.043 0.1 . 1 . . . . . -2 G CA . 53371 1 9 . 1 . 1 4 4 GLY N N 15 110.367 0.02 . 1 . . . . . -2 G N . 53371 1 10 . 1 . 1 5 5 SER H H 1 8.248 0.01 . 1 . . . . . -1 S H . 53371 1 11 . 1 . 1 5 5 SER C C 13 172.885 0.05 . 1 . . . . . -1 S C . 53371 1 12 . 1 . 1 5 5 SER CA C 13 58.944 0.1 . 1 . . . . . -1 S CA . 53371 1 13 . 1 . 1 5 5 SER CB C 13 64.232 0.1 . 1 . . . . . -1 S CB . 53371 1 14 . 1 . 1 5 5 SER N N 15 116.155 0.02 . 1 . . . . . -1 S N . 53371 1 15 . 1 . 1 6 6 ILE H H 1 8.199 0.01 . 1 . . . . . 265 I H . 53371 1 16 . 1 . 1 6 6 ILE C C 13 176.942 0.05 . 1 . . . . . 265 I C . 53371 1 17 . 1 . 1 6 6 ILE CA C 13 60.256 0.1 . 1 . . . . . 265 I CA . 53371 1 18 . 1 . 1 6 6 ILE CB C 13 39.093 0.1 . 1 . . . . . 265 I CB . 53371 1 19 . 1 . 1 6 6 ILE N N 15 123.650 0.02 . 1 . . . . . 265 I N . 53371 1 20 . 1 . 1 7 7 ILE H H 1 9.078 0.01 . 1 . . . . . 266 I H . 53371 1 21 . 1 . 1 7 7 ILE C C 13 173.851 0.05 . 1 . . . . . 266 I C . 53371 1 22 . 1 . 1 7 7 ILE CA C 13 59.556 0.1 . 1 . . . . . 266 I CA . 53371 1 23 . 1 . 1 7 7 ILE CB C 13 41.818 0.1 . 1 . . . . . 266 I CB . 53371 1 24 . 1 . 1 7 7 ILE N N 15 123.905 0.02 . 1 . . . . . 266 I N . 53371 1 25 . 1 . 1 8 8 THR H H 1 8.330 0.01 . 1 . . . . . 267 T H . 53371 1 26 . 1 . 1 8 8 THR C C 13 174.186 0.05 . 1 . . . . . 267 T C . 53371 1 27 . 1 . 1 8 8 THR CA C 13 61.506 0.1 . 1 . . . . . 267 T CA . 53371 1 28 . 1 . 1 8 8 THR CB C 13 70.607 0.1 . 1 . . . . . 267 T CB . 53371 1 29 . 1 . 1 8 8 THR N N 15 119.273 0.02 . 1 . . . . . 267 T N . 53371 1 30 . 1 . 1 9 9 VAL H H 1 9.419 0.01 . 1 . . . . . 268 V H . 53371 1 31 . 1 . 1 9 9 VAL C C 13 174.000 0.05 . 1 . . . . . 268 V C . 53371 1 32 . 1 . 1 9 9 VAL CA C 13 60.931 0.1 . 1 . . . . . 268 V CA . 53371 1 33 . 1 . 1 9 9 VAL CB C 13 35.155 0.1 . 1 . . . . . 268 V CB . 53371 1 34 . 1 . 1 9 9 VAL N N 15 126.880 0.02 . 1 . . . . . 268 V N . 53371 1 35 . 1 . 1 10 10 THR H H 1 8.471 0.01 . 1 . . . . . 269 T H . 53371 1 36 . 1 . 1 10 10 THR C C 13 174.273 0.05 . 1 . . . . . 269 T C . 53371 1 37 . 1 . 1 10 10 THR CA C 13 62.594 0.1 . 1 . . . . . 269 T CA . 53371 1 38 . 1 . 1 10 10 THR CB C 13 69.107 0.1 . 1 . . . . . 269 T CB . 53371 1 39 . 1 . 1 10 10 THR N N 15 123.385 0.02 . 1 . . . . . 269 T N . 53371 1 40 . 1 . 1 11 11 LEU H H 1 9.195 0.01 . 1 . . . . . 270 L H . 53371 1 41 . 1 . 1 11 11 LEU C C 13 175.708 0.05 . 1 . . . . . 270 L C . 53371 1 42 . 1 . 1 11 11 LEU CA C 13 53.368 0.1 . 1 . . . . . 270 L CA . 53371 1 43 . 1 . 1 11 11 LEU CB C 13 42.955 0.1 . 1 . . . . . 270 L CB . 53371 1 44 . 1 . 1 11 11 LEU N N 15 128.071 0.02 . 1 . . . . . 270 L N . 53371 1 45 . 1 . 1 12 12 ASN H H 1 8.852 0.01 . 1 . . . . . 271 N H . 53371 1 46 . 1 . 1 12 12 ASN C C 13 175.674 0.05 . 1 . . . . . 271 N C . 53371 1 47 . 1 . 1 12 12 ASN CA C 13 52.693 0.1 . 1 . . . . . 271 N CA . 53371 1 48 . 1 . 1 12 12 ASN CB C 13 38.130 0.1 . 1 . . . . . 271 N CB . 53371 1 49 . 1 . 1 12 12 ASN N N 15 121.255 0.02 . 1 . . . . . 271 N N . 53371 1 50 . 1 . 1 13 13 MET H H 1 8.235 0.01 . 1 . . . . . 272 M H . 53371 1 51 . 1 . 1 13 13 MET C C 13 177.554 0.05 . 1 . . . . . 272 M C . 53371 1 52 . 1 . 1 13 13 MET CA C 13 54.418 0.1 . 1 . . . . . 272 M CA . 53371 1 53 . 1 . 1 13 13 MET CB C 13 29.067 0.1 . 1 . . . . . 272 M CB . 53371 1 54 . 1 . 1 13 13 MET N N 15 120.767 0.02 . 1 . . . . . 272 M N . 53371 1 55 . 1 . 1 14 14 GLU H H 1 8.375 0.01 . 1 . . . . . 273 E H . 53371 1 56 . 1 . 1 14 14 GLU C C 13 177.821 0.05 . 1 . . . . . 273 E C . 53371 1 57 . 1 . 1 14 14 GLU CA C 13 58.706 0.1 . 1 . . . . . 273 E CA . 53371 1 58 . 1 . 1 14 14 GLU CB C 13 29.717 0.1 . 1 . . . . . 273 E CB . 53371 1 59 . 1 . 1 14 14 GLU N N 15 119.599 0.02 . 1 . . . . . 273 E N . 53371 1 60 . 1 . 1 15 15 LYS H H 1 7.723 0.01 . 1 . . . . . 274 K H . 53371 1 61 . 1 . 1 15 15 LYS C C 13 175.609 0.05 . 1 . . . . . 274 K C . 53371 1 62 . 1 . 1 15 15 LYS CA C 13 56.531 0.1 . 1 . . . . . 274 K CA . 53371 1 63 . 1 . 1 15 15 LYS CB C 13 33.305 0.1 . 1 . . . . . 274 K CB . 53371 1 64 . 1 . 1 15 15 LYS N N 15 116.727 0.02 . 1 . . . . . 274 K N . 53371 1 65 . 1 . 1 16 16 TYR H H 1 7.338 0.01 . 1 . . . . . 275 Y H . 53371 1 66 . 1 . 1 16 16 TYR C C 13 174.857 0.05 . 1 . . . . . 275 Y C . 53371 1 67 . 1 . 1 16 16 TYR CA C 13 57.369 0.1 . 1 . . . . . 275 Y CA . 53371 1 68 . 1 . 1 16 16 TYR CB C 13 41.455 0.1 . 1 . . . . . 275 Y CB . 53371 1 69 . 1 . 1 16 16 TYR N N 15 116.130 0.02 . 1 . . . . . 275 Y N . 53371 1 70 . 1 . 1 17 17 ASN H H 1 8.613 0.01 . 1 . . . . . 276 N H . 53371 1 71 . 1 . 1 17 17 ASN C C 13 174.593 0.05 . 1 . . . . . 276 N C . 53371 1 72 . 1 . 1 17 17 ASN CA C 13 53.768 0.1 . 1 . . . . . 276 N CA . 53371 1 73 . 1 . 1 17 17 ASN CB C 13 39.480 0.1 . 1 . . . . . 276 N CB . 53371 1 74 . 1 . 1 17 17 ASN N N 15 115.920 0.02 . 1 . . . . . 276 N N . 53371 1 75 . 1 . 1 18 18 PHE H H 1 7.559 0.01 . 1 . . . . . 277 F H . 53371 1 76 . 1 . 1 18 18 PHE C C 13 174.466 0.05 . 1 . . . . . 277 F C . 53371 1 77 . 1 . 1 18 18 PHE CA C 13 55.431 0.1 . 1 . . . . . 277 F CA . 53371 1 78 . 1 . 1 18 18 PHE CB C 13 40.230 0.1 . 1 . . . . . 277 F CB . 53371 1 79 . 1 . 1 18 18 PHE N N 15 113.826 0.02 . 1 . . . . . 277 F N . 53371 1 80 . 1 . 1 19 19 LEU H H 1 9.476 0.01 . 1 . . . . . 278 L H . 53371 1 81 . 1 . 1 19 19 LEU C C 13 178.088 0.05 . 1 . . . . . 278 L C . 53371 1 82 . 1 . 1 19 19 LEU CA C 13 58.394 0.1 . 1 . . . . . 278 L CA . 53371 1 83 . 1 . 1 19 19 LEU CB C 13 43.043 0.1 . 1 . . . . . 278 L CB . 53371 1 84 . 1 . 1 19 19 LEU N N 15 124.026 0.02 . 1 . . . . . 278 L N . 53371 1 85 . 1 . 1 20 20 GLY H H 1 8.862 0.01 . 1 . . . . . 279 G H . 53371 1 86 . 1 . 1 20 20 GLY C C 13 174.391 0.05 . 1 . . . . . 279 G C . 53371 1 87 . 1 . 1 20 20 GLY CA C 13 47.893 0.1 . 1 . . . . . 279 G CA . 53371 1 88 . 1 . 1 20 20 GLY N N 15 106.100 0.02 . 1 . . . . . 279 G N . 53371 1 89 . 1 . 1 21 21 ILE H H 1 7.536 0.01 . 1 . . . . . 280 I H . 53371 1 90 . 1 . 1 21 21 ILE C C 13 174.652 0.05 . 1 . . . . . 280 I C . 53371 1 91 . 1 . 1 21 21 ILE CA C 13 59.544 0.1 . 1 . . . . . 280 I CA . 53371 1 92 . 1 . 1 21 21 ILE CB C 13 42.318 0.1 . 1 . . . . . 280 I CB . 53371 1 93 . 1 . 1 21 21 ILE N N 15 111.563 0.02 . 1 . . . . . 280 I N . 53371 1 94 . 1 . 1 22 22 SER H H 1 8.237 0.01 . 1 . . . . . 281 S H . 53371 1 95 . 1 . 1 22 22 SER C C 13 174.351 0.05 . 1 . . . . . 281 S C . 53371 1 96 . 1 . 1 22 22 SER CA C 13 56.731 0.1 . 1 . . . . . 281 S CA . 53371 1 97 . 1 . 1 22 22 SER CB C 13 65.294 0.1 . 1 . . . . . 281 S CB . 53371 1 98 . 1 . 1 22 22 SER N N 15 117.360 0.02 . 1 . . . . . 281 S N . 53371 1 99 . 1 . 1 23 23 ILE H H 1 8.710 0.01 . 1 . . . . . 282 I H . 53371 1 100 . 1 . 1 23 23 ILE C C 13 175.423 0.05 . 1 . . . . . 282 I C . 53371 1 101 . 1 . 1 23 23 ILE CA C 13 59.344 0.1 . 1 . . . . . 282 I CA . 53371 1 102 . 1 . 1 23 23 ILE CB C 13 40.968 0.1 . 1 . . . . . 282 I CB . 53371 1 103 . 1 . 1 23 23 ILE N N 15 118.759 0.02 . 1 . . . . . 282 I N . 53371 1 104 . 1 . 1 24 24 VAL H H 1 9.026 0.01 . 1 . . . . . 283 V H . 53371 1 105 . 1 . 1 24 24 VAL C C 13 174.829 0.05 . 1 . . . . . 283 V C . 53371 1 106 . 1 . 1 24 24 VAL CA C 13 60.831 0.1 . 1 . . . . . 283 V CA . 53371 1 107 . 1 . 1 24 24 VAL CB C 13 35.205 0.1 . 1 . . . . . 283 V CB . 53371 1 108 . 1 . 1 24 24 VAL N N 15 120.596 0.02 . 1 . . . . . 283 V N . 53371 1 109 . 1 . 1 25 25 GLY H H 1 8.569 0.01 . 1 . . . . . 284 G H . 53371 1 110 . 1 . 1 25 25 GLY C C 13 173.627 0.05 . 1 . . . . . 284 G C . 53371 1 111 . 1 . 1 25 25 GLY CA C 13 44.780 0.1 . 1 . . . . . 284 G CA . 53371 1 112 . 1 . 1 25 25 GLY N N 15 111.106 0.02 . 1 . . . . . 284 G N . 53371 1 113 . 1 . 1 26 26 GLN H H 1 8.365 0.01 . 1 . . . . . 285 Q H . 53371 1 114 . 1 . 1 26 26 GLN C C 13 175.441 0.05 . 1 . . . . . 285 Q C . 53371 1 115 . 1 . 1 26 26 GLN CA C 13 55.444 0.1 . 1 . . . . . 285 Q CA . 53371 1 116 . 1 . 1 26 26 GLN CB C 13 30.880 0.1 . 1 . . . . . 285 Q CB . 53371 1 117 . 1 . 1 26 26 GLN N N 15 118.785 0.02 . 1 . . . . . 285 Q N . 53371 1 118 . 1 . 1 27 27 SER H H 1 8.656 0.01 . 1 . . . . . 286 S H . 53371 1 119 . 1 . 1 27 27 SER C C 13 174.562 0.05 . 1 . . . . . 286 S C . 53371 1 120 . 1 . 1 27 27 SER CA C 13 58.044 0.1 . 1 . . . . . 286 S CA . 53371 1 121 . 1 . 1 27 27 SER CB C 13 64.344 0.1 . 1 . . . . . 286 S CB . 53371 1 122 . 1 . 1 27 27 SER N N 15 117.451 0.02 . 1 . . . . . 286 S N . 53371 1 123 . 1 . 1 28 28 ASN H H 1 8.554 0.01 . 1 . . . . . 287 N H . 53371 1 124 . 1 . 1 28 28 ASN C C 13 176.286 0.05 . 1 . . . . . 287 N C . 53371 1 125 . 1 . 1 28 28 ASN CA C 13 53.093 0.1 . 1 . . . . . 287 N CA . 53371 1 126 . 1 . 1 28 28 ASN CB C 13 39.105 0.1 . 1 . . . . . 287 N CB . 53371 1 127 . 1 . 1 28 28 ASN N N 15 120.643 0.02 . 1 . . . . . 287 N N . 53371 1 128 . 1 . 1 29 29 GLU H H 1 8.818 0.01 . 1 . . . . . 288 E H . 53371 1 129 . 1 . 1 29 29 GLU C C 13 177.004 0.05 . 1 . . . . . 288 E C . 53371 1 130 . 1 . 1 29 29 GLU CA C 13 58.331 0.1 . 1 . . . . . 288 E CA . 53371 1 131 . 1 . 1 29 29 GLU CB C 13 29.567 0.1 . 1 . . . . . 288 E CB . 53371 1 132 . 1 . 1 29 29 GLU N N 15 119.763 0.02 . 1 . . . . . 288 E N . 53371 1 133 . 1 . 1 30 30 ARG H H 1 8.145 0.01 . 1 . . . . . 289 R H . 53371 1 134 . 1 . 1 30 30 ARG C C 13 176.805 0.05 . 1 . . . . . 289 R C . 53371 1 135 . 1 . 1 30 30 ARG CA C 13 56.156 0.1 . 1 . . . . . 289 R CA . 53371 1 136 . 1 . 1 30 30 ARG CB C 13 30.605 0.1 . 1 . . . . . 289 R CB . 53371 1 137 . 1 . 1 30 30 ARG N N 15 118.427 0.02 . 1 . . . . . 289 R N . 53371 1 138 . 1 . 1 31 31 GLY H H 1 8.104 0.01 . 1 . . . . . 290 G H . 53371 1 139 . 1 . 1 31 31 GLY C C 13 174.012 0.05 . 1 . . . . . 290 G C . 53371 1 140 . 1 . 1 31 31 GLY CA C 13 45.605 0.1 . 1 . . . . . 290 G CA . 53371 1 141 . 1 . 1 31 31 GLY N N 15 108.591 0.02 . 1 . . . . . 290 G N . 53371 1 142 . 1 . 1 32 32 ASP H H 1 8.171 0.01 . 1 . . . . . 291 D H . 53371 1 143 . 1 . 1 32 32 ASP C C 13 176.656 0.05 . 1 . . . . . 291 D C . 53371 1 144 . 1 . 1 32 32 ASP CA C 13 53.981 0.1 . 1 . . . . . 291 D CA . 53371 1 145 . 1 . 1 32 32 ASP CB C 13 41.343 0.1 . 1 . . . . . 291 D CB . 53371 1 146 . 1 . 1 32 32 ASP N N 15 120.156 0.02 . 1 . . . . . 291 D N . 53371 1 147 . 1 . 1 33 33 GLY H H 1 8.564 0.01 . 1 . . . . . 292 G H . 53371 1 148 . 1 . 1 33 33 GLY C C 13 173.726 0.05 . 1 . . . . . 292 G C . 53371 1 149 . 1 . 1 33 33 GLY CA C 13 45.605 0.1 . 1 . . . . . 292 G CA . 53371 1 150 . 1 . 1 33 33 GLY N N 15 109.897 0.02 . 1 . . . . . 292 G N . 53371 1 151 . 1 . 1 34 34 GLY H H 1 8.129 0.01 . 1 . . . . . 293 G H . 53371 1 152 . 1 . 1 34 34 GLY C C 13 171.564 0.05 . 1 . . . . . 293 G C . 53371 1 153 . 1 . 1 34 34 GLY CA C 13 44.880 0.1 . 1 . . . . . 293 G CA . 53371 1 154 . 1 . 1 34 34 GLY N N 15 108.871 0.02 . 1 . . . . . 293 G N . 53371 1 155 . 1 . 1 35 35 ILE H H 1 8.676 0.01 . 1 . . . . . 294 I H . 53371 1 156 . 1 . 1 35 35 ILE C C 13 174.419 0.05 . 1 . . . . . 294 I C . 53371 1 157 . 1 . 1 35 35 ILE CA C 13 58.794 0.1 . 1 . . . . . 294 I CA . 53371 1 158 . 1 . 1 35 35 ILE CB C 13 37.205 0.1 . 1 . . . . . 294 I CB . 53371 1 159 . 1 . 1 35 35 ILE N N 15 121.433 0.02 . 1 . . . . . 294 I N . 53371 1 160 . 1 . 1 36 36 TYR H H 1 9.115 0.01 . 1 . . . . . 295 Y H . 53371 1 161 . 1 . 1 36 36 TYR C C 13 175.802 0.05 . 1 . . . . . 295 Y C . 53371 1 162 . 1 . 1 36 36 TYR CA C 13 56.294 0.1 . 1 . . . . . 295 Y CA . 53371 1 163 . 1 . 1 36 36 TYR CB C 13 41.343 0.1 . 1 . . . . . 295 Y CB . 53371 1 164 . 1 . 1 36 36 TYR N N 15 124.171 0.02 . 1 . . . . . 295 Y N . 53371 1 165 . 1 . 1 37 37 ILE H H 1 8.937 0.01 . 1 . . . . . 296 I H . 53371 1 166 . 1 . 1 37 37 ILE C C 13 176.833 0.05 . 1 . . . . . 296 I C . 53371 1 167 . 1 . 1 37 37 ILE CA C 13 60.694 0.1 . 1 . . . . . 296 I CA . 53371 1 168 . 1 . 1 37 37 ILE CB C 13 36.255 0.1 . 1 . . . . . 296 I CB . 53371 1 169 . 1 . 1 37 37 ILE N N 15 119.884 0.02 . 1 . . . . . 296 I N . 53371 1 170 . 1 . 1 38 38 GLY H H 1 9.389 0.01 . 1 . . . . . 297 G H . 53371 1 171 . 1 . 1 38 38 GLY C C 13 172.891 0.05 . 1 . . . . . 297 G C . 53371 1 172 . 1 . 1 38 38 GLY CA C 13 46.231 0.1 . 1 . . . . . 297 G CA . 53371 1 173 . 1 . 1 38 38 GLY N N 15 119.688 0.02 . 1 . . . . . 297 G N . 53371 1 174 . 1 . 1 39 39 SER H H 1 7.682 0.01 . 1 . . . . . 298 S H . 53371 1 175 . 1 . 1 39 39 SER C C 13 171.797 0.05 . 1 . . . . . 298 S C . 53371 1 176 . 1 . 1 39 39 SER CA C 13 57.731 0.1 . 1 . . . . . 298 S CA . 53371 1 177 . 1 . 1 39 39 SER CB C 13 65.132 0.1 . 1 . . . . . 298 S CB . 53371 1 178 . 1 . 1 39 39 SER N N 15 113.384 0.02 . 1 . . . . . 298 S N . 53371 1 179 . 1 . 1 40 40 ILE H H 1 8.609 0.01 . 1 . . . . . 299 I H . 53371 1 180 . 1 . 1 40 40 ILE C C 13 175.680 0.05 . 1 . . . . . 299 I C . 53371 1 181 . 1 . 1 40 40 ILE CA C 13 60.281 0.1 . 1 . . . . . 299 I CA . 53371 1 182 . 1 . 1 40 40 ILE CB C 13 40.105 0.1 . 1 . . . . . 299 I CB . 53371 1 183 . 1 . 1 40 40 ILE N N 15 121.217 0.02 . 1 . . . . . 299 I N . 53371 1 184 . 1 . 1 41 41 MET H H 1 8.736 0.01 . 1 . . . . . 300 M H . 53371 1 185 . 1 . 1 41 41 MET C C 13 176.479 0.05 . 1 . . . . . 300 M C . 53371 1 186 . 1 . 1 41 41 MET CA C 13 55.419 0.1 . 1 . . . . . 300 M CA . 53371 1 187 . 1 . 1 41 41 MET CB C 13 34.167 0.1 . 1 . . . . . 300 M CB . 53371 1 188 . 1 . 1 41 41 MET N N 15 127.190 0.02 . 1 . . . . . 300 M N . 53371 1 189 . 1 . 1 42 42 LYS H H 1 8.874 0.01 . 1 . . . . . 301 K H . 53371 1 190 . 1 . 1 42 42 LYS C C 13 177.252 0.05 . 1 . . . . . 301 K C . 53371 1 191 . 1 . 1 42 42 LYS CA C 13 58.181 0.1 . 1 . . . . . 301 K CA . 53371 1 192 . 1 . 1 42 42 LYS CB C 13 32.330 0.1 . 1 . . . . . 301 K CB . 53371 1 193 . 1 . 1 42 42 LYS N N 15 126.434 0.02 . 1 . . . . . 301 K N . 53371 1 194 . 1 . 1 43 43 GLY H H 1 8.620 0.01 . 1 . . . . . 302 G H . 53371 1 195 . 1 . 1 43 43 GLY C C 13 174.363 0.05 . 1 . . . . . 302 G C . 53371 1 196 . 1 . 1 43 43 GLY CA C 13 45.493 0.1 . 1 . . . . . 302 G CA . 53371 1 197 . 1 . 1 43 43 GLY N N 15 110.653 0.02 . 1 . . . . . 302 G N . 53371 1 198 . 1 . 1 44 44 GLY H H 1 7.113 0.01 . 1 . . . . . 303 G H . 53371 1 199 . 1 . 1 44 44 GLY C C 13 174.068 0.05 . 1 . . . . . 303 G C . 53371 1 200 . 1 . 1 44 44 GLY CA C 13 44.118 0.1 . 1 . . . . . 303 G CA . 53371 1 201 . 1 . 1 44 44 GLY N N 15 103.989 0.02 . 1 . . . . . 303 G N . 53371 1 202 . 1 . 1 45 45 ALA H H 1 8.018 0.01 . 1 . . . . . 304 A H . 53371 1 203 . 1 . 1 45 45 ALA C C 13 179.896 0.05 . 1 . . . . . 304 A C . 53371 1 204 . 1 . 1 45 45 ALA CA C 13 54.356 0.1 . 1 . . . . . 304 A CA . 53371 1 205 . 1 . 1 45 45 ALA CB C 13 21.067 0.1 . 1 . . . . . 304 A CB . 53371 1 206 . 1 . 1 45 45 ALA N N 15 118.830 0.02 . 1 . . . . . 304 A N . 53371 1 207 . 1 . 1 46 46 VAL H H 1 7.790 0.01 . 1 . . . . . 305 V H . 53371 1 208 . 1 . 1 46 46 VAL C C 13 179.048 0.05 . 1 . . . . . 305 V C . 53371 1 209 . 1 . 1 46 46 VAL CA C 13 66.944 0.1 . 1 . . . . . 305 V CA . 53371 1 210 . 1 . 1 46 46 VAL CB C 13 30.855 0.1 . 1 . . . . . 305 V CB . 53371 1 211 . 1 . 1 46 46 VAL N N 15 115.677 0.02 . 1 . . . . . 305 V N . 53371 1 212 . 1 . 1 47 47 ALA H H 1 9.110 0.01 . 1 . . . . . 306 A H . 53371 1 213 . 1 . 1 47 47 ALA C C 13 179.082 0.05 . 1 . . . . . 306 A C . 53371 1 214 . 1 . 1 47 47 ALA CA C 13 54.681 0.1 . 1 . . . . . 306 A CA . 53371 1 215 . 1 . 1 47 47 ALA CB C 13 18.466 0.1 . 1 . . . . . 306 A CB . 53371 1 216 . 1 . 1 47 47 ALA N N 15 125.944 0.02 . 1 . . . . . 306 A N . 53371 1 217 . 1 . 1 48 48 ALA H H 1 7.132 0.01 . 1 . . . . . 307 A H . 53371 1 218 . 1 . 1 48 48 ALA C C 13 179.001 0.05 . 1 . . . . . 307 A C . 53371 1 219 . 1 . 1 48 48 ALA CA C 13 54.356 0.1 . 1 . . . . . 307 A CA . 53371 1 220 . 1 . 1 48 48 ALA CB C 13 18.541 0.1 . 1 . . . . . 307 A CB . 53371 1 221 . 1 . 1 48 48 ALA N N 15 117.541 0.02 . 1 . . . . . 307 A N . 53371 1 222 . 1 . 1 49 49 ASP H H 1 7.211 0.01 . 1 . . . . . 308 D H . 53371 1 223 . 1 . 1 49 49 ASP C C 13 177.566 0.05 . 1 . . . . . 308 D C . 53371 1 224 . 1 . 1 49 49 ASP CA C 13 57.294 0.1 . 1 . . . . . 308 D CA . 53371 1 225 . 1 . 1 49 49 ASP CB C 13 43.743 0.1 . 1 . . . . . 308 D CB . 53371 1 226 . 1 . 1 49 49 ASP N N 15 117.212 0.02 . 1 . . . . . 308 D N . 53371 1 227 . 1 . 1 50 50 GLY H H 1 7.510 0.01 . 1 . . . . . 309 G H . 53371 1 228 . 1 . 1 50 50 GLY C C 13 175.326 0.05 . 1 . . . . . 309 G C . 53371 1 229 . 1 . 1 50 50 GLY CA C 13 46.393 0.1 . 1 . . . . . 309 G CA . 53371 1 230 . 1 . 1 50 50 GLY N N 15 103.501 0.02 . 1 . . . . . 309 G N . 53371 1 231 . 1 . 1 51 51 ARG H H 1 8.177 0.01 . 1 . . . . . 310 R H . 53371 1 232 . 1 . 1 51 51 ARG C C 13 176.734 0.05 . 1 . . . . . 310 R C . 53371 1 233 . 1 . 1 51 51 ARG CA C 13 58.394 0.1 . 1 . . . . . 310 R CA . 53371 1 234 . 1 . 1 51 51 ARG CB C 13 32.292 0.1 . 1 . . . . . 310 R CB . 53371 1 235 . 1 . 1 51 51 ARG N N 15 118.579 0.02 . 1 . . . . . 310 R N . 53371 1 236 . 1 . 1 52 52 ILE H H 1 8.266 0.01 . 1 . . . . . 311 I H . 53371 1 237 . 1 . 1 52 52 ILE C C 13 173.953 0.05 . 1 . . . . . 311 I C . 53371 1 238 . 1 . 1 52 52 ILE CA C 13 61.319 0.1 . 1 . . . . . 311 I CA . 53371 1 239 . 1 . 1 52 52 ILE CB C 13 37.693 0.1 . 1 . . . . . 311 I CB . 53371 1 240 . 1 . 1 52 52 ILE N N 15 121.116 0.02 . 1 . . . . . 311 I N . 53371 1 241 . 1 . 1 53 53 GLU H H 1 9.194 0.01 . 1 . . . . . 312 E H . 53371 1 242 . 1 . 1 53 53 GLU C C 13 172.608 0.05 . 1 . . . . . 312 E C . 53371 1 243 . 1 . 1 53 53 GLU CA C 13 53.606 0.1 . 1 . . . . . 312 E CA . 53371 1 244 . 1 . 1 53 53 GLU CB C 13 32.805 0.1 . 1 . . . . . 312 E CB . 53371 1 245 . 1 . 1 53 53 GLU N N 15 127.439 0.02 . 1 . . . . . 312 E N . 53371 1 246 . 1 . 1 54 54 PRO C C 13 177.234 0.05 . 1 . . . . . 313 P C . 53371 1 247 . 1 . 1 54 54 PRO CA C 13 63.657 0.1 . 1 . . . . . 313 P CA . 53371 1 248 . 1 . 1 54 54 PRO CB C 13 31.217 0.1 . 1 . . . . . 313 P CB . 53371 1 249 . 1 . 1 55 55 GLY H H 1 9.294 0.01 . 1 . . . . . 314 G H . 53371 1 250 . 1 . 1 55 55 GLY C C 13 174.630 0.05 . 1 . . . . . 314 G C . 53371 1 251 . 1 . 1 55 55 GLY CA C 13 44.843 0.1 . 1 . . . . . 314 G CA . 53371 1 252 . 1 . 1 55 55 GLY N N 15 113.444 0.02 . 1 . . . . . 314 G N . 53371 1 253 . 1 . 1 56 56 ASP H H 1 7.888 0.01 . 1 . . . . . 315 D H . 53371 1 254 . 1 . 1 56 56 ASP C C 13 174.954 0.05 . 1 . . . . . 315 D C . 53371 1 255 . 1 . 1 56 56 ASP CA C 13 55.719 0.1 . 1 . . . . . 315 D CA . 53371 1 256 . 1 . 1 56 56 ASP CB C 13 40.893 0.1 . 1 . . . . . 315 D CB . 53371 1 257 . 1 . 1 56 56 ASP N N 15 121.706 0.02 . 1 . . . . . 315 D N . 53371 1 258 . 1 . 1 57 57 MET H H 1 8.768 0.01 . 1 . . . . . 316 M H . 53371 1 259 . 1 . 1 57 57 MET C C 13 175.553 0.05 . 1 . . . . . 316 M C . 53371 1 260 . 1 . 1 57 57 MET CA C 13 54.806 0.1 . 1 . . . . . 316 M CA . 53371 1 261 . 1 . 1 57 57 MET CB C 13 36.155 0.1 . 1 . . . . . 316 M CB . 53371 1 262 . 1 . 1 57 57 MET N N 15 121.192 0.02 . 1 . . . . . 316 M N . 53371 1 263 . 1 . 1 58 58 LEU H H 1 8.974 0.01 . 1 . . . . . 317 L H . 53371 1 264 . 1 . 1 58 58 LEU C C 13 174.199 0.05 . 1 . . . . . 317 L C . 53371 1 265 . 1 . 1 58 58 LEU CA C 13 54.956 0.1 . 1 . . . . . 317 L CA . 53371 1 266 . 1 . 1 58 58 LEU CB C 13 43.068 0.1 . 1 . . . . . 317 L CB . 53371 1 267 . 1 . 1 58 58 LEU N N 15 128.270 0.02 . 1 . . . . . 317 L N . 53371 1 268 . 1 . 1 59 59 LEU H H 1 8.596 0.01 . 1 . . . . . 318 L H . 53371 1 269 . 1 . 1 59 59 LEU C C 13 177.986 0.05 . 1 . . . . . 318 L C . 53371 1 270 . 1 . 1 59 59 LEU CA C 13 56.081 0.1 . 1 . . . . . 318 L CA . 53371 1 271 . 1 . 1 59 59 LEU CB C 13 43.143 0.1 . 1 . . . . . 318 L CB . 53371 1 272 . 1 . 1 59 59 LEU N N 15 124.118 0.02 . 1 . . . . . 318 L N . 53371 1 273 . 1 . 1 60 60 GLN H H 1 7.654 0.01 . 1 . . . . . 319 Q H . 53371 1 274 . 1 . 1 60 60 GLN C C 13 173.736 0.05 . 1 . . . . . 319 Q C . 53371 1 275 . 1 . 1 60 60 GLN CA C 13 55.544 0.1 . 1 . . . . . 319 Q CA . 53371 1 276 . 1 . 1 60 60 GLN CB C 13 32.017 0.1 . 1 . . . . . 319 Q CB . 53371 1 277 . 1 . 1 60 60 GLN N N 15 117.516 0.02 . 1 . . . . . 319 Q N . 53371 1 278 . 1 . 1 61 61 VAL H H 1 8.240 0.01 . 1 . . . . . 320 V H . 53371 1 279 . 1 . 1 61 61 VAL C C 13 174.758 0.05 . 1 . . . . . 320 V C . 53371 1 280 . 1 . 1 61 61 VAL CA C 13 60.969 0.1 . 1 . . . . . 320 V CA . 53371 1 281 . 1 . 1 61 61 VAL CB C 13 33.905 0.1 . 1 . . . . . 320 V CB . 53371 1 282 . 1 . 1 61 61 VAL N N 15 123.353 0.02 . 1 . . . . . 320 V N . 53371 1 283 . 1 . 1 62 62 ASN H H 1 9.697 0.01 . 1 . . . . . 321 N H . 53371 1 284 . 1 . 1 62 62 ASN C C 13 174.500 0.05 . 1 . . . . . 321 N C . 53371 1 285 . 1 . 1 62 62 ASN CA C 13 55.381 0.1 . 1 . . . . . 321 N CA . 53371 1 286 . 1 . 1 62 62 ASN CB C 13 35.830 0.1 . 1 . . . . . 321 N CB . 53371 1 287 . 1 . 1 62 62 ASN N N 15 126.264 0.02 . 1 . . . . . 321 N N . 53371 1 288 . 1 . 1 64 64 MET H H 1 8.757 0.01 . 1 . . . . . 323 M H . 53371 1 289 . 1 . 1 64 64 MET C C 13 174.062 0.05 . 1 . . . . . 323 M C . 53371 1 290 . 1 . 1 64 64 MET CA C 13 54.719 0.1 . 1 . . . . . 323 M CA . 53371 1 291 . 1 . 1 64 64 MET CB C 13 33.305 0.1 . 1 . . . . . 323 M CB . 53371 1 292 . 1 . 1 64 64 MET N N 15 121.193 0.02 . 1 . . . . . 323 M N . 53371 1 293 . 1 . 1 65 65 ASN H H 1 8.732 0.01 . 1 . . . . . 324 N H . 53371 1 294 . 1 . 1 65 65 ASN C C 13 176.227 0.05 . 1 . . . . . 324 N C . 53371 1 295 . 1 . 1 65 65 ASN CA C 13 53.743 0.1 . 1 . . . . . 324 N CA . 53371 1 296 . 1 . 1 65 65 ASN CB C 13 39.793 0.1 . 1 . . . . . 324 N CB . 53371 1 297 . 1 . 1 65 65 ASN N N 15 124.849 0.02 . 1 . . . . . 324 N N . 53371 1 298 . 1 . 1 66 66 PHE H H 1 8.730 0.01 . 1 . . . . . 325 F H . 53371 1 299 . 1 . 1 66 66 PHE C C 13 176.995 0.05 . 1 . . . . . 325 F C . 53371 1 300 . 1 . 1 66 66 PHE CA C 13 57.944 0.1 . 1 . . . . . 325 F CA . 53371 1 301 . 1 . 1 66 66 PHE CB C 13 39.443 0.1 . 1 . . . . . 325 F CB . 53371 1 302 . 1 . 1 66 66 PHE N N 15 126.745 0.02 . 1 . . . . . 325 F N . 53371 1 303 . 1 . 1 67 67 GLU H H 1 8.489 0.01 . 1 . . . . . 326 E H . 53371 1 304 . 1 . 1 67 67 GLU C C 13 176.849 0.05 . 1 . . . . . 326 E C . 53371 1 305 . 1 . 1 67 67 GLU CA C 13 59.244 0.1 . 1 . . . . . 326 E CA . 53371 1 306 . 1 . 1 67 67 GLU CB C 13 30.192 0.1 . 1 . . . . . 326 E CB . 53371 1 307 . 1 . 1 67 67 GLU N N 15 121.419 0.02 . 1 . . . . . 326 E N . 53371 1 308 . 1 . 1 68 68 ASN H H 1 8.429 0.01 . 1 . . . . . 327 N H . 53371 1 309 . 1 . 1 68 68 ASN C C 13 174.348 0.05 . 1 . . . . . 327 N C . 53371 1 310 . 1 . 1 68 68 ASN CA C 13 53.206 0.1 . 1 . . . . . 327 N CA . 53371 1 311 . 1 . 1 68 68 ASN CB C 13 38.768 0.1 . 1 . . . . . 327 N CB . 53371 1 312 . 1 . 1 68 68 ASN N N 15 116.163 0.02 . 1 . . . . . 327 N N . 53371 1 313 . 1 . 1 69 69 MET H H 1 7.485 0.01 . 1 . . . . . 328 M H . 53371 1 314 . 1 . 1 69 69 MET C C 13 175.444 0.05 . 1 . . . . . 328 M C . 53371 1 315 . 1 . 1 69 69 MET CA C 13 55.656 0.1 . 1 . . . . . 328 M CA . 53371 1 316 . 1 . 1 69 69 MET CB C 13 35.855 0.1 . 1 . . . . . 328 M CB . 53371 1 317 . 1 . 1 69 69 MET N N 15 119.677 0.02 . 1 . . . . . 328 M N . 53371 1 318 . 1 . 1 70 70 SER H H 1 9.045 0.01 . 1 . . . . . 329 S H . 53371 1 319 . 1 . 1 70 70 SER C C 13 174.988 0.05 . 1 . . . . . 329 S C . 53371 1 320 . 1 . 1 70 70 SER CA C 13 57.419 0.1 . 1 . . . . . 329 S CA . 53371 1 321 . 1 . 1 70 70 SER CB C 13 64.982 0.1 . 1 . . . . . 329 S CB . 53371 1 322 . 1 . 1 70 70 SER N N 15 119.092 0.02 . 1 . . . . . 329 S N . 53371 1 323 . 1 . 1 71 71 ASN H H 1 9.027 0.01 . 1 . . . . . 330 N H . 53371 1 324 . 1 . 1 71 71 ASN C C 13 176.684 0.05 . 1 . . . . . 330 N C . 53371 1 325 . 1 . 1 71 71 ASN CA C 13 57.956 0.1 . 1 . . . . . 330 N CA . 53371 1 326 . 1 . 1 71 71 ASN CB C 13 39.168 0.1 . 1 . . . . . 330 N CB . 53371 1 327 . 1 . 1 71 71 ASN N N 15 121.071 0.02 . 1 . . . . . 330 N N . 53371 1 328 . 1 . 1 72 72 ASP H H 1 8.488 0.01 . 1 . . . . . 331 D H . 53371 1 329 . 1 . 1 72 72 ASP C C 13 179.023 0.05 . 1 . . . . . 331 D C . 53371 1 330 . 1 . 1 72 72 ASP CA C 13 57.519 0.1 . 1 . . . . . 331 D CA . 53371 1 331 . 1 . 1 72 72 ASP CB C 13 40.518 0.1 . 1 . . . . . 331 D CB . 53371 1 332 . 1 . 1 72 72 ASP N N 15 116.102 0.02 . 1 . . . . . 331 D N . 53371 1 333 . 1 . 1 73 73 ASP H H 1 7.717 0.01 . 1 . . . . . 332 D H . 53371 1 334 . 1 . 1 73 73 ASP C C 13 177.352 0.05 . 1 . . . . . 332 D C . 53371 1 335 . 1 . 1 73 73 ASP CA C 13 57.394 0.1 . 1 . . . . . 332 D CA . 53371 1 336 . 1 . 1 73 73 ASP CB C 13 40.405 0.1 . 1 . . . . . 332 D CB . 53371 1 337 . 1 . 1 73 73 ASP N N 15 120.164 0.02 . 1 . . . . . 332 D N . 53371 1 338 . 1 . 1 74 74 ALA H H 1 8.191 0.01 . 1 . . . . . 333 A H . 53371 1 339 . 1 . 1 74 74 ALA C C 13 179.132 0.05 . 1 . . . . . 333 A C . 53371 1 340 . 1 . 1 74 74 ALA CA C 13 55.494 0.1 . 1 . . . . . 333 A CA . 53371 1 341 . 1 . 1 74 74 ALA CB C 13 19.179 0.1 . 1 . . . . . 333 A CB . 53371 1 342 . 1 . 1 74 74 ALA N N 15 122.849 0.02 . 1 . . . . . 333 A N . 53371 1 343 . 1 . 1 75 75 VAL H H 1 8.197 0.01 . 1 . . . . . 334 V H . 53371 1 344 . 1 . 1 75 75 VAL C C 13 178.678 0.05 . 1 . . . . . 334 V C . 53371 1 345 . 1 . 1 75 75 VAL CA C 13 66.907 0.1 . 1 . . . . . 334 V CA . 53371 1 346 . 1 . 1 75 75 VAL CB C 13 32.067 0.1 . 1 . . . . . 334 V CB . 53371 1 347 . 1 . 1 75 75 VAL N N 15 116.564 0.02 . 1 . . . . . 334 V N . 53371 1 348 . 1 . 1 76 76 ARG H H 1 7.423 0.01 . 1 . . . . . 335 R H . 53371 1 349 . 1 . 1 76 76 ARG C C 13 178.582 0.05 . 1 . . . . . 335 R C . 53371 1 350 . 1 . 1 76 76 ARG CA C 13 59.931 0.1 . 1 . . . . . 335 R CA . 53371 1 351 . 1 . 1 76 76 ARG CB C 13 30.005 0.1 . 1 . . . . . 335 R CB . 53371 1 352 . 1 . 1 76 76 ARG N N 15 120.167 0.02 . 1 . . . . . 335 R N . 53371 1 353 . 1 . 1 77 77 VAL H H 1 8.393 0.01 . 1 . . . . . 336 V H . 53371 1 354 . 1 . 1 77 77 VAL C C 13 178.837 0.05 . 1 . . . . . 336 V C . 53371 1 355 . 1 . 1 77 77 VAL CA C 13 66.569 0.1 . 1 . . . . . 336 V CA . 53371 1 356 . 1 . 1 77 77 VAL CB C 13 31.692 0.1 . 1 . . . . . 336 V CB . 53371 1 357 . 1 . 1 77 77 VAL N N 15 119.486 0.02 . 1 . . . . . 336 V N . 53371 1 358 . 1 . 1 78 78 LEU H H 1 8.356 0.01 . 1 . . . . . 337 L H . 53371 1 359 . 1 . 1 78 78 LEU C C 13 178.601 0.05 . 1 . . . . . 337 L C . 53371 1 360 . 1 . 1 78 78 LEU CA C 13 58.119 0.1 . 1 . . . . . 337 L CA . 53371 1 361 . 1 . 1 78 78 LEU CB C 13 41.693 0.1 . 1 . . . . . 337 L CB . 53371 1 362 . 1 . 1 78 78 LEU N N 15 118.908 0.02 . 1 . . . . . 337 L N . 53371 1 363 . 1 . 1 79 79 ARG H H 1 7.931 0.01 . 1 . . . . . 338 R H . 53371 1 364 . 1 . 1 79 79 ARG C C 13 178.371 0.05 . 1 . . . . . 338 R C . 53371 1 365 . 1 . 1 79 79 ARG CA C 13 59.281 0.1 . 1 . . . . . 338 R CA . 53371 1 366 . 1 . 1 79 79 ARG CB C 13 30.292 0.1 . 1 . . . . . 338 R CB . 53371 1 367 . 1 . 1 79 79 ARG N N 15 118.192 0.02 . 1 . . . . . 338 R N . 53371 1 368 . 1 . 1 80 80 ASP H H 1 7.933 0.01 . 1 . . . . . 339 D H . 53371 1 369 . 1 . 1 80 80 ASP C C 13 179.756 0.05 . 1 . . . . . 339 D C . 53371 1 370 . 1 . 1 80 80 ASP CA C 13 56.831 0.1 . 1 . . . . . 339 D CA . 53371 1 371 . 1 . 1 80 80 ASP CB C 13 41.118 0.1 . 1 . . . . . 339 D CB . 53371 1 372 . 1 . 1 80 80 ASP N N 15 118.034 0.02 . 1 . . . . . 339 D N . 53371 1 373 . 1 . 1 81 81 ILE H H 1 8.353 0.01 . 1 . . . . . 340 I H . 53371 1 374 . 1 . 1 81 81 ILE C C 13 177.358 0.05 . 1 . . . . . 340 I C . 53371 1 375 . 1 . 1 81 81 ILE CA C 13 64.569 0.1 . 1 . . . . . 340 I CA . 53371 1 376 . 1 . 1 81 81 ILE CB C 13 38.443 0.1 . 1 . . . . . 340 I CB . 53371 1 377 . 1 . 1 81 81 ILE N N 15 119.922 0.02 . 1 . . . . . 340 I N . 53371 1 378 . 1 . 1 82 82 VAL H H 1 7.307 0.01 . 1 . . . . . 341 V H . 53371 1 379 . 1 . 1 82 82 VAL C C 13 176.460 0.05 . 1 . . . . . 341 V C . 53371 1 380 . 1 . 1 82 82 VAL CA C 13 63.457 0.1 . 1 . . . . . 341 V CA . 53371 1 381 . 1 . 1 82 82 VAL CB C 13 31.180 0.1 . 1 . . . . . 341 V CB . 53371 1 382 . 1 . 1 82 82 VAL N N 15 112.852 0.02 . 1 . . . . . 341 V N . 53371 1 383 . 1 . 1 83 83 HIS H H 1 7.581 0.01 . 1 . . . . . 342 H H . 53371 1 384 . 1 . 1 83 83 HIS C C 13 174.792 0.05 . 1 . . . . . 342 H C . 53371 1 385 . 1 . 1 83 83 HIS CA C 13 56.581 0.1 . 1 . . . . . 342 H CA . 53371 1 386 . 1 . 1 83 83 HIS CB C 13 29.592 0.1 . 1 . . . . . 342 H CB . 53371 1 387 . 1 . 1 83 83 HIS N N 15 117.486 0.02 . 1 . . . . . 342 H N . 53371 1 388 . 1 . 1 84 84 LYS H H 1 7.571 0.01 . 1 . . . . . 343 K H . 53371 1 389 . 1 . 1 84 84 LYS C C 13 174.009 0.05 . 1 . . . . . 343 K C . 53371 1 390 . 1 . 1 84 84 LYS CA C 13 53.831 0.1 . 1 . . . . . 343 K CA . 53371 1 391 . 1 . 1 84 84 LYS CB C 13 32.805 0.1 . 1 . . . . . 343 K CB . 53371 1 392 . 1 . 1 84 84 LYS N N 15 121.677 0.02 . 1 . . . . . 343 K N . 53371 1 393 . 1 . 1 85 85 PRO C C 13 177.047 0.05 . 1 . . . . . 344 P C . 53371 1 394 . 1 . 1 85 85 PRO CA C 13 63.219 0.1 . 1 . . . . . 344 P CA . 53371 1 395 . 1 . 1 85 85 PRO CB C 13 32.430 0.1 . 1 . . . . . 344 P CB . 53371 1 396 . 1 . 1 86 86 GLY H H 1 8.192 0.01 . 1 . . . . . 345 G H . 53371 1 397 . 1 . 1 86 86 GLY C C 13 171.251 0.05 . 1 . . . . . 345 G C . 53371 1 398 . 1 . 1 86 86 GLY CA C 13 44.343 0.1 . 1 . . . . . 345 G CA . 53371 1 399 . 1 . 1 86 86 GLY N N 15 110.233 0.02 . 1 . . . . . 345 G N . 53371 1 400 . 1 . 1 87 87 PRO C C 13 176.926 0.05 . 1 . . . . . 346 P C . 53371 1 401 . 1 . 1 87 87 PRO CA C 13 63.031 0.1 . 1 . . . . . 346 P CA . 53371 1 402 . 1 . 1 87 87 PRO CB C 13 32.630 0.1 . 1 . . . . . 346 P CB . 53371 1 403 . 1 . 1 88 88 ILE H H 1 8.418 0.01 . 1 . . . . . 347 I H . 53371 1 404 . 1 . 1 88 88 ILE C C 13 173.838 0.05 . 1 . . . . . 347 I C . 53371 1 405 . 1 . 1 88 88 ILE CA C 13 60.631 0.1 . 1 . . . . . 347 I CA . 53371 1 406 . 1 . 1 88 88 ILE CB C 13 40.255 0.1 . 1 . . . . . 347 I CB . 53371 1 407 . 1 . 1 88 88 ILE N N 15 121.546 0.02 . 1 . . . . . 347 I N . 53371 1 408 . 1 . 1 89 89 VAL H H 1 8.692 0.01 . 1 . . . . . 348 V H . 53371 1 409 . 1 . 1 89 89 VAL C C 13 176.389 0.05 . 1 . . . . . 348 V C . 53371 1 410 . 1 . 1 89 89 VAL CA C 13 60.869 0.1 . 1 . . . . . 348 V CA . 53371 1 411 . 1 . 1 89 89 VAL CB C 13 33.205 0.1 . 1 . . . . . 348 V CB . 53371 1 412 . 1 . 1 89 89 VAL N N 15 127.681 0.02 . 1 . . . . . 348 V N . 53371 1 413 . 1 . 1 90 90 LEU H H 1 9.405 0.01 . 1 . . . . . 349 L H . 53371 1 414 . 1 . 1 90 90 LEU C C 13 175.246 0.05 . 1 . . . . . 349 L C . 53371 1 415 . 1 . 1 90 90 LEU CA C 13 53.831 0.1 . 1 . . . . . 349 L CA . 53371 1 416 . 1 . 1 90 90 LEU CB C 13 44.618 0.1 . 1 . . . . . 349 L CB . 53371 1 417 . 1 . 1 90 90 LEU N N 15 129.072 0.02 . 1 . . . . . 349 L N . 53371 1 418 . 1 . 1 91 91 THR H H 1 8.798 0.01 . 1 . . . . . 350 T H . 53371 1 419 . 1 . 1 91 91 THR C C 13 174.444 0.05 . 1 . . . . . 350 T C . 53371 1 420 . 1 . 1 91 91 THR CA C 13 62.544 0.1 . 1 . . . . . 350 T CA . 53371 1 421 . 1 . 1 91 91 THR CB C 13 69.657 0.1 . 1 . . . . . 350 T CB . 53371 1 422 . 1 . 1 91 91 THR N N 15 120.619 0.02 . 1 . . . . . 350 T N . 53371 1 423 . 1 . 1 92 92 VAL H H 1 9.075 0.01 . 1 . . . . . 351 V H . 53371 1 424 . 1 . 1 92 92 VAL C C 13 173.285 0.05 . 1 . . . . . 351 V C . 53371 1 425 . 1 . 1 92 92 VAL CA C 13 58.694 0.1 . 1 . . . . . 351 V CA . 53371 1 426 . 1 . 1 92 92 VAL CB C 13 35.942 0.1 . 1 . . . . . 351 V CB . 53371 1 427 . 1 . 1 92 92 VAL N N 15 122.401 0.02 . 1 . . . . . 351 V N . 53371 1 428 . 1 . 1 93 93 ALA H H 1 9.166 0.01 . 1 . . . . . 352 A H . 53371 1 429 . 1 . 1 93 93 ALA C C 13 177.330 0.05 . 1 . . . . . 352 A C . 53371 1 430 . 1 . 1 93 93 ALA CA C 13 50.031 0.1 . 1 . . . . . 352 A CA . 53371 1 431 . 1 . 1 93 93 ALA CB C 13 20.867 0.1 . 1 . . . . . 352 A CB . 53371 1 432 . 1 . 1 93 93 ALA N N 15 123.875 0.02 . 1 . . . . . 352 A N . 53371 1 433 . 1 . 1 94 94 LYS H H 1 8.790 0.01 . 1 . . . . . 353 K H . 53371 1 434 . 1 . 1 94 94 LYS C C 13 177.585 0.05 . 1 . . . . . 353 K C . 53371 1 435 . 1 . 1 94 94 LYS CA C 13 53.768 0.1 . 1 . . . . . 353 K CA . 53371 1 436 . 1 . 1 94 94 LYS CB C 13 30.655 0.1 . 1 . . . . . 353 K CB . 53371 1 437 . 1 . 1 94 94 LYS N N 15 122.896 0.02 . 1 . . . . . 353 K N . 53371 1 438 . 1 . 1 95 95 CYS H H 1 8.814 0.01 . 1 . . . . . 354 C H . 53371 1 439 . 1 . 1 95 95 CYS C C 13 174.360 0.05 . 1 . . . . . 354 C C . 53371 1 440 . 1 . 1 95 95 CYS CA C 13 59.144 0.1 . 1 . . . . . 354 C CA . 53371 1 441 . 1 . 1 95 95 CYS CB C 13 27.992 0.1 . 1 . . . . . 354 C CB . 53371 1 442 . 1 . 1 95 95 CYS N N 15 120.868 0.02 . 1 . . . . . 354 C N . 53371 1 443 . 1 . 1 96 96 TRP H H 1 8.217 0.01 . 1 . . . . . 355 W H . 53371 1 444 . 1 . 1 96 96 TRP C C 13 174.950 0.05 . 1 . . . . . 355 W C . 53371 1 445 . 1 . 1 96 96 TRP CA C 13 57.006 0.1 . 1 . . . . . 355 W CA . 53371 1 446 . 1 . 1 96 96 TRP CB C 13 30.230 0.1 . 1 . . . . . 355 W CB . 53371 1 447 . 1 . 1 96 96 TRP N N 15 123.181 0.02 . 1 . . . . . 355 W N . 53371 1 448 . 1 . 1 97 97 ASP H H 1 8.140 0.01 . 1 . . . . . 356 D H . 53371 1 449 . 1 . 1 97 97 ASP C C 13 173.817 0.05 . 1 . . . . . 356 D C . 53371 1 450 . 1 . 1 97 97 ASP CA C 13 51.718 0.1 . 1 . . . . . 356 D CA . 53371 1 451 . 1 . 1 97 97 ASP CB C 13 41.655 0.1 . 1 . . . . . 356 D CB . 53371 1 452 . 1 . 1 97 97 ASP N N 15 123.695 0.02 . 1 . . . . . 356 D N . 53371 1 453 . 1 . 1 100 100 PRO C C 13 176.979 0.05 . 1 . . . . . 359 P C . 53371 1 454 . 1 . 1 100 100 PRO CA C 13 63.419 0.1 . 1 . . . . . 359 P CA . 53371 1 455 . 1 . 1 100 100 PRO CB C 13 32.080 0.1 . 1 . . . . . 359 P CB . 53371 1 456 . 1 . 1 101 101 GLN H H 1 8.427 0.01 . 1 . . . . . 360 Q H . 53371 1 457 . 1 . 1 101 101 GLN C C 13 174.829 0.05 . 1 . . . . . 360 Q C . 53371 1 458 . 1 . 1 101 101 GLN CA C 13 55.756 0.1 . 1 . . . . . 360 Q CA . 53371 1 459 . 1 . 1 101 101 GLN CB C 13 29.667 0.1 . 1 . . . . . 360 Q CB . 53371 1 460 . 1 . 1 101 101 GLN N N 15 121.065 0.02 . 1 . . . . . 360 Q N . 53371 1 461 . 1 . 1 102 102 ALA H H 1 7.992 0.01 . 1 . . . . . 361 A H . 53371 1 462 . 1 . 1 102 102 ALA C C 13 170.974 0.05 . 1 . . . . . 361 A C . 53371 1 463 . 1 . 1 102 102 ALA CA C 13 53.868 0.1 . 1 . . . . . 361 A CA . 53371 1 464 . 1 . 1 102 102 ALA CB C 13 20.204 0.1 . 1 . . . . . 361 A CB . 53371 1 465 . 1 . 1 102 102 ALA N N 15 131.205 0.02 . 1 . . . . . 361 A N . 53371 1 stop_ save_