data_54003 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54003 _Entry.Title ; Assignment of Phosphorylated LIC2 C-terminal region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-03 _Entry.Accession_date 2026-09-03 _Entry.Last_release_date 2026-09-03 _Entry.Original_release_date 2026-09-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Michael Warchol . . . . 54003 2 Morkos Henen . . . . 54003 3 Beat Vogeli . . . . 54003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 54003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 236 54003 '15N chemical shifts' 110 54003 '1H chemical shifts' 109 54003 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 . . 2026-09-11 . original BMRB . 54003 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54003 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phosphorylation in the Dynein LIC2 isoform enables Pin1 binding and modulates cargo-adaptor interactions ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev JSB _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Warchol . . . . 54003 1 2 Morkos Henen . . . . 54003 1 3 Beat Vogeli . . . . 54003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54003 _Assembly.ID 1 _Assembly.Name 'pLIC2 C-terminus' _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 . _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 'pLIC2 C-terminus' 1 $entity_1 . . yes native no no . . . 54003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54003 _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 ; WATPTRASESPARGPSGSPR TQGRGGPASVPSSSPGTSVK KPDPNIKNNAASEGVLASFF NSLLSKKTGSPGSPGAGGVQ STAKKSGQKTVLSNVQEELD RMTRKPDSMVTNSSTENEAG SGSGHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 1 374 TRP . 54003 1 2 375 ALA . 54003 1 3 376 THR . 54003 1 4 377 PRO . 54003 1 5 378 THR . 54003 1 6 379 ARG . 54003 1 7 380 ALA . 54003 1 8 381 SER . 54003 1 9 382 GLU . 54003 1 10 383 SER . 54003 1 11 384 PRO . 54003 1 12 385 ALA . 54003 1 13 386 ARG . 54003 1 14 387 GLY . 54003 1 15 388 PRO . 54003 1 16 389 SER . 54003 1 17 390 GLY . 54003 1 18 391 SER . 54003 1 19 392 PRO . 54003 1 20 393 ARG . 54003 1 21 394 THR . 54003 1 22 395 GLN . 54003 1 23 396 GLY . 54003 1 24 397 ARG . 54003 1 25 398 GLY . 54003 1 26 399 GLY . 54003 1 27 400 PRO . 54003 1 28 401 ALA . 54003 1 29 402 SER . 54003 1 30 403 VAL . 54003 1 31 404 PRO . 54003 1 32 405 SER . 54003 1 33 406 SER . 54003 1 34 407 SER . 54003 1 35 408 PRO . 54003 1 36 409 GLY . 54003 1 37 410 THR . 54003 1 38 411 SER . 54003 1 39 412 VAL . 54003 1 40 413 LYS . 54003 1 41 414 LYS . 54003 1 42 415 PRO . 54003 1 43 416 ASP . 54003 1 44 417 PRO . 54003 1 45 418 ASN . 54003 1 46 419 ILE . 54003 1 47 420 LYS . 54003 1 48 421 ASN . 54003 1 49 422 ASN . 54003 1 50 423 ALA . 54003 1 51 424 ALA . 54003 1 52 425 SER . 54003 1 53 426 GLU . 54003 1 54 427 GLY . 54003 1 55 428 VAL . 54003 1 56 429 LEU . 54003 1 57 430 ALA . 54003 1 58 431 SER . 54003 1 59 432 PHE . 54003 1 60 433 PHE . 54003 1 61 434 ASN . 54003 1 62 435 SER . 54003 1 63 436 LEU . 54003 1 64 437 LEU . 54003 1 65 438 SER . 54003 1 66 439 LYS . 54003 1 67 440 LYS . 54003 1 68 441 THR . 54003 1 69 442 GLY . 54003 1 70 443 SER . 54003 1 71 444 PRO . 54003 1 72 445 GLY . 54003 1 73 446 SER . 54003 1 74 447 PRO . 54003 1 75 448 GLY . 54003 1 76 449 ALA . 54003 1 77 450 GLY . 54003 1 78 451 GLY . 54003 1 79 452 VAL . 54003 1 80 453 GLN . 54003 1 81 454 SER . 54003 1 82 455 THR . 54003 1 83 456 ALA . 54003 1 84 457 LYS . 54003 1 85 458 LYS . 54003 1 86 459 SER . 54003 1 87 460 GLY . 54003 1 88 461 GLN . 54003 1 89 462 LYS . 54003 1 90 463 THR . 54003 1 91 464 VAL . 54003 1 92 465 LEU . 54003 1 93 466 SER . 54003 1 94 467 ASN . 54003 1 95 468 VAL . 54003 1 96 469 GLN . 54003 1 97 470 GLU . 54003 1 98 471 GLU . 54003 1 99 472 LEU . 54003 1 100 473 ASP . 54003 1 101 474 ARG . 54003 1 102 475 MET . 54003 1 103 476 THR . 54003 1 104 477 ARG . 54003 1 105 478 LYS . 54003 1 106 479 PRO . 54003 1 107 480 ASP . 54003 1 108 481 SER . 54003 1 109 482 MET . 54003 1 110 483 VAL . 54003 1 111 484 THR . 54003 1 112 485 ASN . 54003 1 113 486 SER . 54003 1 114 487 SER . 54003 1 115 488 THR . 54003 1 116 489 GLU . 54003 1 117 490 ASN . 54003 1 118 491 GLU . 54003 1 119 492 ALA . 54003 1 120 493 GLY . 54003 1 121 494 SER . 54003 1 122 495 GLY . 54003 1 123 496 SER . 54003 1 124 497 GLY . 54003 1 125 498 HIS . 54003 1 126 499 HIS . 54003 1 127 500 HIS . 54003 1 128 501 HIS . 54003 1 129 502 HIS . 54003 1 130 503 HIS . 54003 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 . TRP 1 1 54003 1 . ALA 2 2 54003 1 . THR 3 3 54003 1 . PRO 4 4 54003 1 . THR 5 5 54003 1 . ARG 6 6 54003 1 . ALA 7 7 54003 1 . SER 8 8 54003 1 . GLU 9 9 54003 1 . SER 10 10 54003 1 . PRO 11 11 54003 1 . ALA 12 12 54003 1 . ARG 13 13 54003 1 . GLY 14 14 54003 1 . PRO 15 15 54003 1 . SER 16 16 54003 1 . GLY 17 17 54003 1 . SER 18 18 54003 1 . PRO 19 19 54003 1 . ARG 20 20 54003 1 . THR 21 21 54003 1 . GLN 22 22 54003 1 . GLY 23 23 54003 1 . ARG 24 24 54003 1 . GLY 25 25 54003 1 . GLY 26 26 54003 1 . PRO 27 27 54003 1 . ALA 28 28 54003 1 . SER 29 29 54003 1 . VAL 30 30 54003 1 . PRO 31 31 54003 1 . SER 32 32 54003 1 . SER 33 33 54003 1 . SER 34 34 54003 1 . PRO 35 35 54003 1 . GLY 36 36 54003 1 . THR 37 37 54003 1 . SER 38 38 54003 1 . VAL 39 39 54003 1 . LYS 40 40 54003 1 . LYS 41 41 54003 1 . PRO 42 42 54003 1 . ASP 43 43 54003 1 . PRO 44 44 54003 1 . ASN 45 45 54003 1 . ILE 46 46 54003 1 . LYS 47 47 54003 1 . ASN 48 48 54003 1 . ASN 49 49 54003 1 . ALA 50 50 54003 1 . ALA 51 51 54003 1 . SER 52 52 54003 1 . GLU 53 53 54003 1 . GLY 54 54 54003 1 . VAL 55 55 54003 1 . LEU 56 56 54003 1 . ALA 57 57 54003 1 . SER 58 58 54003 1 . PHE 59 59 54003 1 . PHE 60 60 54003 1 . ASN 61 61 54003 1 . SER 62 62 54003 1 . LEU 63 63 54003 1 . LEU 64 64 54003 1 . SER 65 65 54003 1 . LYS 66 66 54003 1 . LYS 67 67 54003 1 . THR 68 68 54003 1 . GLY 69 69 54003 1 . SER 70 70 54003 1 . PRO 71 71 54003 1 . GLY 72 72 54003 1 . SER 73 73 54003 1 . PRO 74 74 54003 1 . GLY 75 75 54003 1 . ALA 76 76 54003 1 . GLY 77 77 54003 1 . GLY 78 78 54003 1 . VAL 79 79 54003 1 . GLN 80 80 54003 1 . SER 81 81 54003 1 . THR 82 82 54003 1 . ALA 83 83 54003 1 . LYS 84 84 54003 1 . LYS 85 85 54003 1 . SER 86 86 54003 1 . GLY 87 87 54003 1 . GLN 88 88 54003 1 . LYS 89 89 54003 1 . THR 90 90 54003 1 . VAL 91 91 54003 1 . LEU 92 92 54003 1 . SER 93 93 54003 1 . ASN 94 94 54003 1 . VAL 95 95 54003 1 . GLN 96 96 54003 1 . GLU 97 97 54003 1 . GLU 98 98 54003 1 . LEU 99 99 54003 1 . ASP 100 100 54003 1 . ARG 101 101 54003 1 . MET 102 102 54003 1 . THR 103 103 54003 1 . ARG 104 104 54003 1 . LYS 105 105 54003 1 . PRO 106 106 54003 1 . ASP 107 107 54003 1 . SER 108 108 54003 1 . MET 109 109 54003 1 . VAL 110 110 54003 1 . THR 111 111 54003 1 . ASN 112 112 54003 1 . SER 113 113 54003 1 . SER 114 114 54003 1 . THR 115 115 54003 1 . GLU 116 116 54003 1 . ASN 117 117 54003 1 . GLU 118 118 54003 1 . ALA 119 119 54003 1 . GLY 120 120 54003 1 . SER 121 121 54003 1 . GLY 122 122 54003 1 . SER 123 123 54003 1 . GLY 124 124 54003 1 . HIS 125 125 54003 1 . HIS 126 126 54003 1 . HIS 127 127 54003 1 . HIS 128 128 54003 1 . HIS 129 129 54003 1 . HIS 130 130 54003 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 54003 _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 . . . . . . . . . . . . . 54003 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 54003 _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 . . . plasmid . . pGEX-6P . . . 54003 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54003 _Sample.ID 1 _Sample.Name 'pLIC2 C-terminus' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phosphorylated LIC2 C terminus' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 54003 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 54003 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 54003 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 54003 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 54003 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pLIC2 C-terminus' _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' 150 . mM 54003 1 pH 6.5 . pH 54003 1 pressure 1 . atm 54003 1 temperature 298 . K 54003 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54003 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 54003 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54003 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 54003 2 'data analysis' . 54003 2 'peak picking' . 54003 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 54003 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54003 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 54003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'BRUKER 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 54003 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54003 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54003 1 3 HNN no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54003 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 54003 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'pLIC2 C-terminus' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na 'methyl carbons' . . . . na 0 internal direct 1 . . . . . 54003 1 H 1 DSS protons . . . . ppm 0 external direct 1 . . . . . 54003 1 N 15 na nitrogen . . . . na 0 internal direct 1 . . . . . 54003 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 54003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'pLIC2 C-terminus' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 54003 1 2 '3D HNCACB' . . . 54003 1 3 HNN . . . 54003 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54003 1 2 $software_2 . . 54003 1 3 $software_3 . . 54003 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 1 1 TRP CA C 13 56.887 0.014 . 1 . . . . . 374 W CA . 54003 1 2 . 1 . 1 1 1 TRP CB C 13 29.588 0.041 . 1 . . . . . 374 W CB . 54003 1 3 . 1 . 1 1 1 TRP N N 15 120.799 0.227 . 1 . . . . . 374 W N . 54003 1 4 . 1 . 1 2 2 ALA H H 1 7.985 0.049 . 1 . . . . . 375 A HN . 54003 1 5 . 1 . 1 2 2 ALA CA C 13 52.088 0.074 . 1 . . . . . 375 A CA . 54003 1 6 . 1 . 1 2 2 ALA CB C 13 19.688 0.060 . 1 . . . . . 375 A CB . 54003 1 7 . 1 . 1 2 2 ALA N N 15 126.106 0.185 . 1 . . . . . 375 A N . 54003 1 8 . 1 . 1 3 3 THR H H 1 8.964 0.063 . 1 . . . . . 376 T HN . 54003 1 9 . 1 . 1 3 3 THR CA C 13 60.436 0.000 . 1 . . . . . 376 T CA . 54003 1 10 . 1 . 1 3 3 THR CB C 13 72.615 0.000 . 1 . . . . . 376 T CB . 54003 1 11 . 1 . 1 3 3 THR N N 15 120.118 0.362 . 1 . . . . . 376 T N . 54003 1 12 . 1 . 1 4 4 PRO CA C 13 63.770 0.082 . 1 . . . . . 377 P CA . 54003 1 13 . 1 . 1 4 4 PRO CB C 13 32.318 0.096 . 1 . . . . . 377 P CB . 54003 1 14 . 1 . 1 5 5 THR H H 1 8.256 0.012 . 1 . . . . . 378 T HN . 54003 1 15 . 1 . 1 5 5 THR CA C 13 62.663 0.003 . 1 . . . . . 378 T CA . 54003 1 16 . 1 . 1 5 5 THR CB C 13 69.520 0.011 . 1 . . . . . 378 T CB . 54003 1 17 . 1 . 1 5 5 THR N N 15 115.184 0.104 . 1 . . . . . 378 T N . 54003 1 18 . 1 . 1 6 6 ARG H H 1 8.332 0.000 . 1 . . . . . 379 R HN . 54003 1 19 . 1 . 1 6 6 ARG CA C 13 55.997 0.000 . 1 . . . . . 379 R CA . 54003 1 20 . 1 . 1 6 6 ARG CB C 13 30.882 0.000 . 1 . . . . . 379 R CB . 54003 1 21 . 1 . 1 6 6 ARG N N 15 124.004 0.002 . 1 . . . . . 379 R N . 54003 1 22 . 1 . 1 7 7 ALA H H 1 8.417 0.024 . 1 . . . . . 380 A HN . 54003 1 23 . 1 . 1 7 7 ALA CA C 13 52.723 0.068 . 1 . . . . . 380 A CA . 54003 1 24 . 1 . 1 7 7 ALA CB C 13 19.247 0.058 . 1 . . . . . 380 A CB . 54003 1 25 . 1 . 1 7 7 ALA N N 15 125.971 0.040 . 1 . . . . . 380 A N . 54003 1 26 . 1 . 1 8 8 SER H H 1 8.259 0.017 . 1 . . . . . 381 S HN . 54003 1 27 . 1 . 1 8 8 SER CA C 13 58.342 0.125 . 1 . . . . . 381 S CA . 54003 1 28 . 1 . 1 8 8 SER CB C 13 63.846 0.094 . 1 . . . . . 381 S CB . 54003 1 29 . 1 . 1 8 8 SER N N 15 114.902 0.063 . 1 . . . . . 381 S N . 54003 1 30 . 1 . 1 9 9 GLU H H 1 8.390 0.043 . 1 . . . . . 382 E HN . 54003 1 31 . 1 . 1 9 9 GLU CA C 13 56.385 0.263 . 1 . . . . . 382 E CA . 54003 1 32 . 1 . 1 9 9 GLU CB C 13 30.446 0.089 . 1 . . . . . 382 E CB . 54003 1 33 . 1 . 1 9 9 GLU N N 15 122.589 0.042 . 1 . . . . . 382 E N . 54003 1 34 . 1 . 1 10 10 SER H H 1 8.657 0.001 . 1 . . . . . 383 S HN . 54003 1 35 . 1 . 1 10 10 SER CA C 13 58.261 0.017 . 1 . . . . . 383 S CA . 54003 1 36 . 1 . 1 10 10 SER CB C 13 65.215 0.000 . 1 . . . . . 383 S CB . 54003 1 37 . 1 . 1 10 10 SER N N 15 119.571 0.175 . 1 . . . . . 383 S N . 54003 1 38 . 1 . 1 11 11 PRO CA C 13 63.266 0.019 . 1 . . . . . 384 P CA . 54003 1 39 . 1 . 1 11 11 PRO CB C 13 32.003 0.013 . 1 . . . . . 384 P CB . 54003 1 40 . 1 . 1 12 12 ALA H H 1 8.362 0.009 . 1 . . . . . 385 A HN . 54003 1 41 . 1 . 1 12 12 ALA CA C 13 52.760 0.148 . 1 . . . . . 385 A CA . 54003 1 42 . 1 . 1 12 12 ALA CB C 13 18.979 0.151 . 1 . . . . . 385 A CB . 54003 1 43 . 1 . 1 12 12 ALA N N 15 124.224 0.188 . 1 . . . . . 385 A N . 54003 1 44 . 1 . 1 13 13 ARG H H 1 8.323 0.024 . 1 . . . . . 386 R HN . 54003 1 45 . 1 . 1 13 13 ARG CA C 13 55.859 0.101 . 1 . . . . . 386 R CA . 54003 1 46 . 1 . 1 13 13 ARG CB C 13 31.301 0.104 . 1 . . . . . 386 R CB . 54003 1 47 . 1 . 1 13 13 ARG N N 15 120.489 0.135 . 1 . . . . . 386 R N . 54003 1 48 . 1 . 1 15 15 PRO CA C 13 63.551 0.000 . 1 . . . . . 388 P CA . 54003 1 49 . 1 . 1 16 16 SER H H 1 8.554 0.033 . 1 . . . . . 389 S HN . 54003 1 50 . 1 . 1 16 16 SER CA C 13 58.430 0.121 . 1 . . . . . 389 S CA . 54003 1 51 . 1 . 1 16 16 SER CB C 13 63.904 0.022 . 1 . . . . . 389 S CB . 54003 1 52 . 1 . 1 16 16 SER N N 15 116.186 0.076 . 1 . . . . . 389 S N . 54003 1 53 . 1 . 1 17 17 GLY H H 1 8.352 0.040 . 1 . . . . . 390 G HN . 54003 1 54 . 1 . 1 17 17 GLY CA C 13 45.132 0.067 . 1 . . . . . 390 G CA . 54003 1 55 . 1 . 1 17 17 GLY N N 15 110.691 0.126 . 1 . . . . . 390 G N . 54003 1 56 . 1 . 1 18 18 SER H H 1 8.682 0.001 . 1 . . . . . 391 S HN . 54003 1 57 . 1 . 1 18 18 SER CA C 13 55.892 0.000 . 1 . . . . . 391 S CA . 54003 1 58 . 1 . 1 18 18 SER CB C 13 65.116 0.000 . 1 . . . . . 391 S CB . 54003 1 59 . 1 . 1 18 18 SER N N 15 118.585 0.121 . 1 . . . . . 391 S N . 54003 1 60 . 1 . 1 19 19 PRO CA C 13 64.115 0.000 . 1 . . . . . 392 P CA . 54003 1 61 . 1 . 1 19 19 PRO CB C 13 31.994 0.000 . 1 . . . . . 392 P CB . 54003 1 62 . 1 . 1 20 20 ARG H H 1 8.505 0.030 . 1 . . . . . 393 R HN . 54003 1 63 . 1 . 1 20 20 ARG CA C 13 58.852 3.335 . 1 . . . . . 393 R CA . 54003 1 64 . 1 . 1 20 20 ARG CB C 13 31.222 0.686 . 1 . . . . . 393 R CB . 54003 1 65 . 1 . 1 20 20 ARG CG C 13 27.490 0.162 . 1 . . . . . 393 R CG . 54003 1 66 . 1 . 1 20 20 ARG N N 15 120.983 0.222 . 1 . . . . . 393 R N . 54003 1 67 . 1 . 1 21 21 THR H H 1 8.131 0.009 . 1 . . . . . 394 T HN . 54003 1 68 . 1 . 1 21 21 THR CA C 13 62.130 0.302 . 1 . . . . . 394 T CA . 54003 1 69 . 1 . 1 21 21 THR CB C 13 69.813 0.050 . 1 . . . . . 394 T CB . 54003 1 70 . 1 . 1 21 21 THR N N 15 115.028 0.057 . 1 . . . . . 394 T N . 54003 1 71 . 1 . 1 22 22 GLN H H 1 8.425 0.014 . 1 . . . . . 395 Q HN . 54003 1 72 . 1 . 1 22 22 GLN CA C 13 56.243 0.152 . 1 . . . . . 395 Q CA . 54003 1 73 . 1 . 1 22 22 GLN CB C 13 29.780 0.641 . 1 . . . . . 395 Q CB . 54003 1 74 . 1 . 1 22 22 GLN N N 15 122.501 0.180 . 1 . . . . . 395 Q N . 54003 1 75 . 1 . 1 23 23 GLY H H 1 8.476 0.035 . 1 . . . . . 396 G HN . 54003 1 76 . 1 . 1 23 23 GLY CA C 13 45.354 0.137 . 1 . . . . . 396 G CA . 54003 1 77 . 1 . 1 23 23 GLY N N 15 110.043 0.131 . 1 . . . . . 396 G N . 54003 1 78 . 1 . 1 24 24 ARG H H 1 8.285 0.051 . 1 . . . . . 397 R HN . 54003 1 79 . 1 . 1 24 24 ARG CA C 13 56.261 0.156 . 1 . . . . . 397 R CA . 54003 1 80 . 1 . 1 24 24 ARG CB C 13 30.781 0.039 . 1 . . . . . 397 R CB . 54003 1 81 . 1 . 1 24 24 ARG N N 15 120.667 0.168 . 1 . . . . . 397 R N . 54003 1 82 . 1 . 1 25 25 GLY H H 1 8.484 0.008 . 1 . . . . . 398 G HN . 54003 1 83 . 1 . 1 25 25 GLY CA C 13 45.304 0.111 . 1 . . . . . 398 G CA . 54003 1 84 . 1 . 1 25 25 GLY N N 15 110.221 0.236 . 1 . . . . . 398 G N . 54003 1 85 . 1 . 1 26 26 GLY H H 1 8.149 0.006 . 1 . . . . . 399 G HN . 54003 1 86 . 1 . 1 26 26 GLY CA C 13 44.512 0.005 . 1 . . . . . 399 G CA . 54003 1 87 . 1 . 1 26 26 GLY N N 15 108.928 0.031 . 1 . . . . . 399 G N . 54003 1 88 . 1 . 1 27 27 PRO CA C 13 63.236 0.019 . 1 . . . . . 400 P CA . 54003 1 89 . 1 . 1 27 27 PRO CB C 13 31.988 0.034 . 1 . . . . . 400 P CB . 54003 1 90 . 1 . 1 27 27 PRO CG C 13 27.000 0.039 . 1 . . . . . 400 P CG . 54003 1 91 . 1 . 1 27 27 PRO CD C 13 49.549 0.031 . 1 . . . . . 400 P CD . 54003 1 92 . 1 . 1 28 28 ALA H H 1 8.440 0.004 . 1 . . . . . 401 A HN . 54003 1 93 . 1 . 1 28 28 ALA CA C 13 52.455 0.014 . 1 . . . . . 401 A CA . 54003 1 94 . 1 . 1 28 28 ALA CB C 13 19.236 0.075 . 1 . . . . . 401 A CB . 54003 1 95 . 1 . 1 28 28 ALA N N 15 123.884 0.081 . 1 . . . . . 401 A N . 54003 1 96 . 1 . 1 29 29 SER H H 1 8.211 0.005 . 1 . . . . . 402 S HN . 54003 1 97 . 1 . 1 29 29 SER CA C 13 58.197 0.020 . 1 . . . . . 402 S CA . 54003 1 98 . 1 . 1 29 29 SER CB C 13 63.894 0.035 . 1 . . . . . 402 S CB . 54003 1 99 . 1 . 1 29 29 SER N N 15 115.249 0.039 . 1 . . . . . 402 S N . 54003 1 100 . 1 . 1 30 30 VAL H H 1 8.131 0.008 . 1 . . . . . 403 V HN . 54003 1 101 . 1 . 1 30 30 VAL CA C 13 59.839 0.037 . 1 . . . . . 403 V CA . 54003 1 102 . 1 . 1 30 30 VAL CB C 13 32.723 0.067 . 1 . . . . . 403 V CB . 54003 1 103 . 1 . 1 30 30 VAL N N 15 122.994 0.052 . 1 . . . . . 403 V N . 54003 1 104 . 1 . 1 31 31 PRO CA C 13 63.182 0.022 . 1 . . . . . 404 P CA . 54003 1 105 . 1 . 1 31 31 PRO CB C 13 32.188 0.000 . 1 . . . . . 404 P CB . 54003 1 106 . 1 . 1 32 32 SER H H 1 8.458 0.005 . 1 . . . . . 405 S HN . 54003 1 107 . 1 . 1 32 32 SER CA C 13 58.233 0.111 . 1 . . . . . 405 S CA . 54003 1 108 . 1 . 1 32 32 SER CB C 13 63.924 0.009 . 1 . . . . . 405 S CB . 54003 1 109 . 1 . 1 32 32 SER N N 15 116.317 0.082 . 1 . . . . . 405 S N . 54003 1 110 . 1 . 1 33 33 SER H H 1 8.389 0.041 . 1 . . . . . 406 S HN . 54003 1 111 . 1 . 1 33 33 SER CA C 13 58.260 0.098 . 1 . . . . . 406 S CA . 54003 1 112 . 1 . 1 33 33 SER CB C 13 64.151 0.261 . 1 . . . . . 406 S CB . 54003 1 113 . 1 . 1 33 33 SER N N 15 117.913 0.203 . 1 . . . . . 406 S N . 54003 1 114 . 1 . 1 34 34 SER H H 1 8.658 0.000 . 1 . . . . . 407 S HN . 54003 1 115 . 1 . 1 34 34 SER CA C 13 58.261 0.000 . 1 . . . . . 407 S CA . 54003 1 116 . 1 . 1 34 34 SER CB C 13 65.727 0.000 . 1 . . . . . 407 S CB . 54003 1 117 . 1 . 1 34 34 SER N N 15 119.589 0.000 . 1 . . . . . 407 S N . 54003 1 118 . 1 . 1 35 35 PRO CA C 13 64.172 0.000 . 1 . . . . . 408 P CA . 54003 1 119 . 1 . 1 35 35 PRO CB C 13 32.055 0.091 . 1 . . . . . 408 P CB . 54003 1 120 . 1 . 1 36 36 GLY H H 1 8.507 0.021 . 1 . . . . . 409 G HN . 54003 1 121 . 1 . 1 36 36 GLY CA C 13 45.565 0.170 . 1 . . . . . 409 G CA . 54003 1 122 . 1 . 1 36 36 GLY N N 15 108.976 0.301 . 1 . . . . . 409 G N . 54003 1 123 . 1 . 1 37 37 THR H H 1 8.012 0.003 . 1 . . . . . 410 T HN . 54003 1 124 . 1 . 1 37 37 THR CA C 13 61.923 0.083 . 1 . . . . . 410 T CA . 54003 1 125 . 1 . 1 37 37 THR CB C 13 69.858 0.041 . 1 . . . . . 410 T CB . 54003 1 126 . 1 . 1 37 37 THR N N 15 113.396 0.040 . 1 . . . . . 410 T N . 54003 1 127 . 1 . 1 38 38 SER H H 1 8.378 0.023 . 1 . . . . . 411 S HN . 54003 1 128 . 1 . 1 38 38 SER CA C 13 58.655 0.000 . 1 . . . . . 411 S CA . 54003 1 129 . 1 . 1 38 38 SER CB C 13 63.812 0.118 . 1 . . . . . 411 S CB . 54003 1 130 . 1 . 1 38 38 SER N N 15 118.624 0.070 . 1 . . . . . 411 S N . 54003 1 131 . 1 . 1 39 39 VAL H H 1 8.109 0.036 . 1 . . . . . 412 V HN . 54003 1 132 . 1 . 1 39 39 VAL CA C 13 62.307 0.020 . 1 . . . . . 412 V CA . 54003 1 133 . 1 . 1 39 39 VAL CB C 13 32.764 0.123 . 1 . . . . . 412 V CB . 54003 1 134 . 1 . 1 39 39 VAL N N 15 121.983 0.163 . 1 . . . . . 412 V N . 54003 1 135 . 1 . 1 40 40 LYS H H 1 8.356 0.015 . 1 . . . . . 413 K HN . 54003 1 136 . 1 . 1 40 40 LYS CA C 13 56.031 0.042 . 1 . . . . . 413 K CA . 54003 1 137 . 1 . 1 40 40 LYS CB C 13 32.932 0.106 . 1 . . . . . 413 K CB . 54003 1 138 . 1 . 1 40 40 LYS N N 15 125.906 0.070 . 1 . . . . . 413 K N . 54003 1 139 . 1 . 1 41 41 LYS H H 1 8.423 0.010 . 1 . . . . . 414 K HN . 54003 1 140 . 1 . 1 41 41 LYS CA C 13 56.074 0.006 . 1 . . . . . 414 K CA . 54003 1 141 . 1 . 1 41 41 LYS CB C 13 32.567 0.051 . 1 . . . . . 414 K CB . 54003 1 142 . 1 . 1 41 41 LYS N N 15 125.110 0.096 . 1 . . . . . 414 K N . 54003 1 143 . 1 . 1 42 42 PRO CA C 13 62.839 0.000 . 1 . . . . . 415 P CA . 54003 1 144 . 1 . 1 42 42 PRO CB C 13 32.037 0.000 . 1 . . . . . 415 P CB . 54003 1 145 . 1 . 1 43 43 ASP H H 1 8.443 0.007 . 1 . . . . . 416 D HN . 54003 1 146 . 1 . 1 43 43 ASP CA C 13 56.354 0.000 . 1 . . . . . 416 D CA . 54003 1 147 . 1 . 1 43 43 ASP CB C 13 41.471 0.042 . 1 . . . . . 416 D CB . 54003 1 148 . 1 . 1 43 43 ASP N N 15 122.936 0.044 . 1 . . . . . 416 D N . 54003 1 149 . 1 . 1 44 44 PRO CA C 13 63.283 0.000 . 1 . . . . . 417 P CA . 54003 1 150 . 1 . 1 44 44 PRO CB C 13 32.154 0.077 . 1 . . . . . 417 P CB . 54003 1 151 . 1 . 1 44 44 PRO CG C 13 26.991 0.024 . 1 . . . . . 417 P CG . 54003 1 152 . 1 . 1 44 44 PRO CD C 13 50.685 0.151 . 1 . . . . . 417 P CD . 54003 1 153 . 1 . 1 45 45 ASN H H 1 8.604 0.006 . 1 . . . . . 418 N HN . 54003 1 154 . 1 . 1 45 45 ASN CA C 13 53.682 0.020 . 1 . . . . . 418 N CA . 54003 1 155 . 1 . 1 45 45 ASN CB C 13 38.714 0.133 . 1 . . . . . 418 N CB . 54003 1 156 . 1 . 1 45 45 ASN N N 15 117.815 0.074 . 1 . . . . . 418 N N . 54003 1 157 . 1 . 1 46 46 ILE H H 1 7.740 0.008 . 1 . . . . . 419 I HN . 54003 1 158 . 1 . 1 46 46 ILE CA C 13 61.466 0.017 . 1 . . . . . 419 I CA . 54003 1 159 . 1 . 1 46 46 ILE CB C 13 38.488 0.134 . 1 . . . . . 419 I CB . 54003 1 160 . 1 . 1 46 46 ILE N N 15 120.697 0.037 . 1 . . . . . 419 I N . 54003 1 161 . 1 . 1 47 47 LYS H H 1 8.320 0.007 . 1 . . . . . 420 K HN . 54003 1 162 . 1 . 1 47 47 LYS CA C 13 56.300 0.050 . 1 . . . . . 420 K CA . 54003 1 163 . 1 . 1 47 47 LYS CB C 13 32.894 0.086 . 1 . . . . . 420 K CB . 54003 1 164 . 1 . 1 47 47 LYS N N 15 124.936 0.057 . 1 . . . . . 420 K N . 54003 1 165 . 1 . 1 48 48 ASN H H 1 8.386 0.005 . 1 . . . . . 421 N HN . 54003 1 166 . 1 . 1 48 48 ASN CA C 13 53.264 0.016 . 1 . . . . . 421 N CA . 54003 1 167 . 1 . 1 48 48 ASN CB C 13 38.889 0.016 . 1 . . . . . 421 N CB . 54003 1 168 . 1 . 1 48 48 ASN N N 15 119.865 0.041 . 1 . . . . . 421 N N . 54003 1 169 . 1 . 1 49 49 ASN H H 1 8.416 0.005 . 1 . . . . . 422 N HN . 54003 1 170 . 1 . 1 49 49 ASN CA C 13 53.364 0.061 . 1 . . . . . 422 N CA . 54003 1 171 . 1 . 1 49 49 ASN CB C 13 38.874 0.054 . 1 . . . . . 422 N CB . 54003 1 172 . 1 . 1 49 49 ASN N N 15 119.793 0.033 . 1 . . . . . 422 N N . 54003 1 173 . 1 . 1 50 50 ALA H H 1 8.245 0.008 . 1 . . . . . 423 A HN . 54003 1 174 . 1 . 1 50 50 ALA CA C 13 52.958 0.072 . 1 . . . . . 423 A CA . 54003 1 175 . 1 . 1 50 50 ALA CB C 13 19.099 0.128 . 1 . . . . . 423 A CB . 54003 1 176 . 1 . 1 50 50 ALA N N 15 124.214 0.050 . 1 . . . . . 423 A N . 54003 1 177 . 1 . 1 51 51 ALA H H 1 8.225 0.006 . 1 . . . . . 424 A HN . 54003 1 178 . 1 . 1 51 51 ALA CA C 13 52.918 0.060 . 1 . . . . . 424 A CA . 54003 1 179 . 1 . 1 51 51 ALA CB C 13 19.147 0.038 . 1 . . . . . 424 A CB . 54003 1 180 . 1 . 1 51 51 ALA N N 15 122.671 0.049 . 1 . . . . . 424 A N . 54003 1 181 . 1 . 1 52 52 SER H H 1 8.169 0.007 . 1 . . . . . 425 S HN . 54003 1 182 . 1 . 1 52 52 SER CA C 13 58.619 0.063 . 1 . . . . . 425 S CA . 54003 1 183 . 1 . 1 52 52 SER CB C 13 63.825 0.085 . 1 . . . . . 425 S CB . 54003 1 184 . 1 . 1 52 52 SER N N 15 114.735 0.045 . 1 . . . . . 425 S N . 54003 1 185 . 1 . 1 53 53 GLU H H 1 8.375 0.008 . 1 . . . . . 426 E HN . 54003 1 186 . 1 . 1 53 53 GLU CA C 13 57.111 0.071 . 1 . . . . . 426 E CA . 54003 1 187 . 1 . 1 53 53 GLU CB C 13 30.203 0.063 . 1 . . . . . 426 E CB . 54003 1 188 . 1 . 1 53 53 GLU N N 15 122.415 0.035 . 1 . . . . . 426 E N . 54003 1 189 . 1 . 1 54 54 GLY H H 1 8.377 0.005 . 1 . . . . . 427 G HN . 54003 1 190 . 1 . 1 54 54 GLY CA C 13 45.569 0.042 . 1 . . . . . 427 G CA . 54003 1 191 . 1 . 1 54 54 GLY N N 15 109.451 0.029 . 1 . . . . . 427 G N . 54003 1 192 . 1 . 1 55 55 VAL H H 1 7.938 0.005 . 1 . . . . . 428 V HN . 54003 1 193 . 1 . 1 55 55 VAL CA C 13 62.975 0.055 . 1 . . . . . 428 V CA . 54003 1 194 . 1 . 1 55 55 VAL CB C 13 32.561 0.107 . 1 . . . . . 428 V CB . 54003 1 195 . 1 . 1 55 55 VAL N N 15 119.804 0.030 . 1 . . . . . 428 V N . 54003 1 196 . 1 . 1 56 56 LEU H H 1 8.257 0.006 . 1 . . . . . 429 L HN . 54003 1 197 . 1 . 1 56 56 LEU CA C 13 55.510 0.024 . 1 . . . . . 429 L CA . 54003 1 198 . 1 . 1 56 56 LEU CB C 13 42.149 0.031 . 1 . . . . . 429 L CB . 54003 1 199 . 1 . 1 56 56 LEU N N 15 124.878 0.077 . 1 . . . . . 429 L N . 54003 1 200 . 1 . 1 57 57 ALA H H 1 8.213 0.004 . 1 . . . . . 430 A HN . 54003 1 201 . 1 . 1 57 57 ALA CA C 13 53.334 0.089 . 1 . . . . . 430 A CA . 54003 1 202 . 1 . 1 57 57 ALA CB C 13 18.997 0.086 . 1 . . . . . 430 A CB . 54003 1 203 . 1 . 1 57 57 ALA N N 15 124.142 0.072 . 1 . . . . . 430 A N . 54003 1 204 . 1 . 1 58 58 SER H H 1 8.103 0.005 . 1 . . . . . 431 S HN . 54003 1 205 . 1 . 1 58 58 SER CA C 13 58.989 0.102 . 1 . . . . . 431 S CA . 54003 1 206 . 1 . 1 58 58 SER CB C 13 63.585 0.031 . 1 . . . . . 431 S CB . 54003 1 207 . 1 . 1 58 58 SER N N 15 113.861 0.046 . 1 . . . . . 431 S N . 54003 1 208 . 1 . 1 59 59 PHE H H 1 8.055 0.005 . 1 . . . . . 432 F HN . 54003 1 209 . 1 . 1 59 59 PHE CA C 13 58.695 0.112 . 1 . . . . . 432 F CA . 54003 1 210 . 1 . 1 59 59 PHE CB C 13 39.445 0.062 . 1 . . . . . 432 F CB . 54003 1 211 . 1 . 1 59 59 PHE N N 15 122.113 0.048 . 1 . . . . . 432 F N . 54003 1 212 . 1 . 1 60 60 PHE H H 1 8.102 0.008 . 1 . . . . . 433 F HN . 54003 1 213 . 1 . 1 60 60 PHE CA C 13 58.685 0.147 . 1 . . . . . 433 F CA . 54003 1 214 . 1 . 1 60 60 PHE CB C 13 39.279 0.276 . 1 . . . . . 433 F CB . 54003 1 215 . 1 . 1 60 60 PHE N N 15 120.485 0.065 . 1 . . . . . 433 F N . 54003 1 216 . 1 . 1 61 61 ASN H H 1 8.228 0.005 . 1 . . . . . 434 N HN . 54003 1 217 . 1 . 1 61 61 ASN CA C 13 53.715 0.103 . 1 . . . . . 434 N CA . 54003 1 218 . 1 . 1 61 61 ASN CB C 13 38.812 0.027 . 1 . . . . . 434 N CB . 54003 1 219 . 1 . 1 61 61 ASN N N 15 119.976 0.054 . 1 . . . . . 434 N N . 54003 1 220 . 1 . 1 62 62 SER H H 1 8.173 0.024 . 1 . . . . . 435 S HN . 54003 1 221 . 1 . 1 62 62 SER CA C 13 59.319 0.050 . 1 . . . . . 435 S CA . 54003 1 222 . 1 . 1 62 62 SER CB C 13 63.572 0.021 . 1 . . . . . 435 S CB . 54003 1 223 . 1 . 1 62 62 SER N N 15 116.768 0.070 . 1 . . . . . 435 S N . 54003 1 224 . 1 . 1 63 63 LEU H H 1 8.044 0.007 . 1 . . . . . 436 L HN . 54003 1 225 . 1 . 1 63 63 LEU CA C 13 56.010 0.051 . 1 . . . . . 436 L CA . 54003 1 226 . 1 . 1 63 63 LEU CB C 13 42.047 0.068 . 1 . . . . . 436 L CB . 54003 1 227 . 1 . 1 63 63 LEU N N 15 123.008 0.037 . 1 . . . . . 436 L N . 54003 1 228 . 1 . 1 64 64 LEU H H 1 7.880 0.006 . 1 . . . . . 437 L HN . 54003 1 229 . 1 . 1 64 64 LEU CA C 13 55.579 0.083 . 1 . . . . . 437 L CA . 54003 1 230 . 1 . 1 64 64 LEU CB C 13 42.139 0.024 . 1 . . . . . 437 L CB . 54003 1 231 . 1 . 1 64 64 LEU N N 15 120.616 0.056 . 1 . . . . . 437 L N . 54003 1 232 . 1 . 1 65 65 SER H H 1 8.010 0.006 . 1 . . . . . 438 S HN . 54003 1 233 . 1 . 1 65 65 SER CA C 13 58.633 0.048 . 1 . . . . . 438 S CA . 54003 1 234 . 1 . 1 65 65 SER CB C 13 63.832 0.011 . 1 . . . . . 438 S CB . 54003 1 235 . 1 . 1 65 65 SER N N 15 115.565 0.054 . 1 . . . . . 438 S N . 54003 1 236 . 1 . 1 66 66 LYS H H 1 8.156 0.015 . 1 . . . . . 439 K HN . 54003 1 237 . 1 . 1 66 66 LYS CA C 13 56.494 0.072 . 1 . . . . . 439 K CA . 54003 1 238 . 1 . 1 66 66 LYS CB C 13 32.995 0.089 . 1 . . . . . 439 K CB . 54003 1 239 . 1 . 1 66 66 LYS N N 15 122.959 0.073 . 1 . . . . . 439 K N . 54003 1 240 . 1 . 1 67 67 LYS H H 1 8.317 0.014 . 1 . . . . . 440 K HN . 54003 1 241 . 1 . 1 67 67 LYS CA C 13 56.582 0.000 . 1 . . . . . 440 K CA . 54003 1 242 . 1 . 1 67 67 LYS CB C 13 32.978 0.050 . 1 . . . . . 440 K CB . 54003 1 243 . 1 . 1 67 67 LYS N N 15 122.497 0.138 . 1 . . . . . 440 K N . 54003 1 244 . 1 . 1 68 68 THR H H 1 8.190 0.030 . 1 . . . . . 441 T HN . 54003 1 245 . 1 . 1 68 68 THR CA C 13 62.011 0.040 . 1 . . . . . 441 T CA . 54003 1 246 . 1 . 1 68 68 THR CB C 13 69.851 0.079 . 1 . . . . . 441 T CB . 54003 1 247 . 1 . 1 68 68 THR N N 15 115.265 0.129 . 1 . . . . . 441 T N . 54003 1 248 . 1 . 1 69 69 GLY H H 1 8.474 0.054 . 1 . . . . . 442 G HN . 54003 1 249 . 1 . 1 69 69 GLY CA C 13 45.175 0.047 . 1 . . . . . 442 G CA . 54003 1 250 . 1 . 1 69 69 GLY N N 15 111.360 0.165 . 1 . . . . . 442 G N . 54003 1 251 . 1 . 1 70 70 SER H H 1 8.341 0.006 . 1 . . . . . 443 S HN . 54003 1 252 . 1 . 1 70 70 SER CA C 13 56.539 0.030 . 1 . . . . . 443 S CA . 54003 1 253 . 1 . 1 70 70 SER CB C 13 63.473 0.043 . 1 . . . . . 443 S CB . 54003 1 254 . 1 . 1 70 70 SER N N 15 117.329 0.101 . 1 . . . . . 443 S N . 54003 1 255 . 1 . 1 71 71 PRO CA C 13 63.387 0.023 . 1 . . . . . 444 P CA . 54003 1 256 . 1 . 1 71 71 PRO CB C 13 31.994 0.042 . 1 . . . . . 444 P CB . 54003 1 257 . 1 . 1 71 71 PRO CG C 13 27.271 0.216 . 1 . . . . . 444 P CG . 54003 1 258 . 1 . 1 71 71 PRO CD C 13 51.415 0.701 . 1 . . . . . 444 P CD . 54003 1 259 . 1 . 1 72 72 GLY H H 1 8.364 0.011 . 1 . . . . . 445 G HN . 54003 1 260 . 1 . 1 72 72 GLY CA C 13 45.161 0.194 . 1 . . . . . 445 G CA . 54003 1 261 . 1 . 1 72 72 GLY N N 15 108.868 0.059 . 1 . . . . . 445 G N . 54003 1 262 . 1 . 1 73 73 SER H H 1 8.393 0.011 . 1 . . . . . 446 S HN . 54003 1 263 . 1 . 1 73 73 SER CA C 13 57.122 1.586 . 1 . . . . . 446 S CA . 54003 1 264 . 1 . 1 73 73 SER CB C 13 64.693 0.758 . 1 . . . . . 446 S CB . 54003 1 265 . 1 . 1 73 73 SER N N 15 117.673 0.147 . 1 . . . . . 446 S N . 54003 1 266 . 1 . 1 74 74 PRO CA C 13 63.538 0.278 . 1 . . . . . 447 P CA . 54003 1 267 . 1 . 1 74 74 PRO CB C 13 32.025 0.039 . 1 . . . . . 447 P CB . 54003 1 268 . 1 . 1 74 74 PRO CG C 13 27.529 0.049 . 1 . . . . . 447 P CG . 54003 1 269 . 1 . 1 74 74 PRO CD C 13 50.748 0.047 . 1 . . . . . 447 P CD . 54003 1 270 . 1 . 1 75 75 GLY H H 1 8.472 0.010 . 1 . . . . . 448 G HN . 54003 1 271 . 1 . 1 75 75 GLY CA C 13 45.352 0.114 . 1 . . . . . 448 G CA . 54003 1 272 . 1 . 1 75 75 GLY N N 15 109.147 0.205 . 1 . . . . . 448 G N . 54003 1 273 . 1 . 1 76 76 ALA H H 1 8.190 0.019 . 1 . . . . . 449 A HN . 54003 1 274 . 1 . 1 76 76 ALA CA C 13 52.839 0.091 . 1 . . . . . 449 A CA . 54003 1 275 . 1 . 1 76 76 ALA CB C 13 19.253 0.130 . 1 . . . . . 449 A CB . 54003 1 276 . 1 . 1 76 76 ALA N N 15 123.948 0.045 . 1 . . . . . 449 A N . 54003 1 277 . 1 . 1 77 77 GLY H H 1 8.475 0.016 . 1 . . . . . 450 G HN . 54003 1 278 . 1 . 1 77 77 GLY CA C 13 45.367 0.082 . 1 . . . . . 450 G CA . 54003 1 279 . 1 . 1 77 77 GLY N N 15 108.155 0.084 . 1 . . . . . 450 G N . 54003 1 280 . 1 . 1 78 78 GLY H H 1 8.218 0.005 . 1 . . . . . 451 G HN . 54003 1 281 . 1 . 1 78 78 GLY CA C 13 45.217 0.060 . 1 . . . . . 451 G CA . 54003 1 282 . 1 . 1 78 78 GLY N N 15 108.659 0.026 . 1 . . . . . 451 G N . 54003 1 283 . 1 . 1 79 79 VAL H H 1 8.068 0.007 . 1 . . . . . 452 V HN . 54003 1 284 . 1 . 1 79 79 VAL CA C 13 62.595 0.034 . 1 . . . . . 452 V CA . 54003 1 285 . 1 . 1 79 79 VAL CB C 13 32.582 0.226 . 1 . . . . . 452 V CB . 54003 1 286 . 1 . 1 79 79 VAL N N 15 119.594 0.029 . 1 . . . . . 452 V N . 54003 1 287 . 1 . 1 80 80 GLN H H 1 8.572 0.014 . 1 . . . . . 453 Q HN . 54003 1 288 . 1 . 1 80 80 GLN CA C 13 55.940 0.061 . 1 . . . . . 453 Q CA . 54003 1 289 . 1 . 1 80 80 GLN CB C 13 29.466 0.045 . 1 . . . . . 453 Q CB . 54003 1 290 . 1 . 1 80 80 GLN N N 15 124.243 0.104 . 1 . . . . . 453 Q N . 54003 1 291 . 1 . 1 81 81 SER H H 1 8.421 0.006 . 1 . . . . . 454 S HN . 54003 1 292 . 1 . 1 81 81 SER CA C 13 58.512 0.067 . 1 . . . . . 454 S CA . 54003 1 293 . 1 . 1 81 81 SER CB C 13 63.774 0.104 . 1 . . . . . 454 S CB . 54003 1 294 . 1 . 1 81 81 SER N N 15 117.492 0.070 . 1 . . . . . 454 S N . 54003 1 295 . 1 . 1 82 82 THR H H 1 8.225 0.006 . 1 . . . . . 455 T HN . 54003 1 296 . 1 . 1 82 82 THR CA C 13 62.042 0.046 . 1 . . . . . 455 T CA . 54003 1 297 . 1 . 1 82 82 THR CB C 13 69.638 0.065 . 1 . . . . . 455 T CB . 54003 1 298 . 1 . 1 82 82 THR N N 15 115.988 0.057 . 1 . . . . . 455 T N . 54003 1 299 . 1 . 1 83 83 ALA H H 1 8.229 0.012 . 1 . . . . . 456 A HN . 54003 1 300 . 1 . 1 83 83 ALA CA C 13 52.725 0.007 . 1 . . . . . 456 A CA . 54003 1 301 . 1 . 1 83 83 ALA CB C 13 19.262 0.116 . 1 . . . . . 456 A CB . 54003 1 302 . 1 . 1 83 83 ALA N N 15 126.356 0.074 . 1 . . . . . 456 A N . 54003 1 303 . 1 . 1 84 84 LYS H H 1 8.264 0.010 . 1 . . . . . 457 K HN . 54003 1 304 . 1 . 1 84 84 LYS CA C 13 56.386 0.022 . 1 . . . . . 457 K CA . 54003 1 305 . 1 . 1 84 84 LYS CB C 13 32.898 0.277 . 1 . . . . . 457 K CB . 54003 1 306 . 1 . 1 84 84 LYS N N 15 120.942 0.087 . 1 . . . . . 457 K N . 54003 1 307 . 1 . 1 85 85 LYS H H 1 8.378 0.008 . 1 . . . . . 458 K HN . 54003 1 308 . 1 . 1 85 85 LYS CA C 13 56.591 0.166 . 1 . . . . . 458 K CA . 54003 1 309 . 1 . 1 85 85 LYS CB C 13 33.073 0.083 . 1 . . . . . 458 K CB . 54003 1 310 . 1 . 1 85 85 LYS N N 15 122.958 0.107 . 1 . . . . . 458 K N . 54003 1 311 . 1 . 1 86 86 SER H H 1 8.390 0.005 . 1 . . . . . 459 S HN . 54003 1 312 . 1 . 1 86 86 SER CA C 13 58.536 0.028 . 1 . . . . . 459 S CA . 54003 1 313 . 1 . 1 86 86 SER CB C 13 63.910 0.029 . 1 . . . . . 459 S CB . 54003 1 314 . 1 . 1 86 86 SER N N 15 117.241 0.069 . 1 . . . . . 459 S N . 54003 1 315 . 1 . 1 87 87 GLY H H 1 8.498 0.006 . 1 . . . . . 460 G HN . 54003 1 316 . 1 . 1 87 87 GLY CA C 13 45.392 0.041 . 1 . . . . . 460 G CA . 54003 1 317 . 1 . 1 87 87 GLY N N 15 111.003 0.088 . 1 . . . . . 460 G N . 54003 1 318 . 1 . 1 88 88 GLN H H 1 8.219 0.006 . 1 . . . . . 461 Q HN . 54003 1 319 . 1 . 1 88 88 GLN CA C 13 55.911 0.087 . 1 . . . . . 461 Q CA . 54003 1 320 . 1 . 1 88 88 GLN CB C 13 29.651 0.099 . 1 . . . . . 461 Q CB . 54003 1 321 . 1 . 1 88 88 GLN N N 15 119.975 0.033 . 1 . . . . . 461 Q N . 54003 1 322 . 1 . 1 89 89 LYS H H 1 8.471 0.007 . 1 . . . . . 462 K HN . 54003 1 323 . 1 . 1 89 89 LYS CA C 13 56.495 0.062 . 1 . . . . . 462 K CA . 54003 1 324 . 1 . 1 89 89 LYS CB C 13 33.077 0.013 . 1 . . . . . 462 K CB . 54003 1 325 . 1 . 1 89 89 LYS N N 15 123.170 0.080 . 1 . . . . . 462 K N . 54003 1 326 . 1 . 1 90 90 THR H H 1 8.259 0.004 . 1 . . . . . 463 T HN . 54003 1 327 . 1 . 1 90 90 THR CA C 13 62.189 0.089 . 1 . . . . . 463 T CA . 54003 1 328 . 1 . 1 90 90 THR CB C 13 69.936 0.016 . 1 . . . . . 463 T CB . 54003 1 329 . 1 . 1 90 90 THR N N 15 116.940 0.038 . 1 . . . . . 463 T N . 54003 1 330 . 1 . 1 91 91 VAL H H 1 8.270 0.005 . 1 . . . . . 464 V HN . 54003 1 331 . 1 . 1 91 91 VAL CA C 13 62.339 0.035 . 1 . . . . . 464 V CA . 54003 1 332 . 1 . 1 91 91 VAL CB C 13 32.832 0.094 . 1 . . . . . 464 V CB . 54003 1 333 . 1 . 1 91 91 VAL N N 15 123.626 0.040 . 1 . . . . . 464 V N . 54003 1 334 . 1 . 1 92 92 LEU H H 1 8.390 0.011 . 1 . . . . . 465 L HN . 54003 1 335 . 1 . 1 92 92 LEU CA C 13 55.135 0.005 . 1 . . . . . 465 L CA . 54003 1 336 . 1 . 1 92 92 LEU CB C 13 42.374 0.033 . 1 . . . . . 465 L CB . 54003 1 337 . 1 . 1 92 92 LEU N N 15 126.394 0.041 . 1 . . . . . 465 L N . 54003 1 338 . 1 . 1 93 93 SER H H 1 8.312 0.005 . 1 . . . . . 466 S HN . 54003 1 339 . 1 . 1 93 93 SER CA C 13 58.401 0.042 . 1 . . . . . 466 S CA . 54003 1 340 . 1 . 1 93 93 SER CB C 13 63.893 0.022 . 1 . . . . . 466 S CB . 54003 1 341 . 1 . 1 93 93 SER N N 15 116.631 0.042 . 1 . . . . . 466 S N . 54003 1 342 . 1 . 1 94 94 ASN H H 1 8.509 0.007 . 1 . . . . . 467 N HN . 54003 1 343 . 1 . 1 94 94 ASN CA C 13 53.588 0.014 . 1 . . . . . 467 N CA . 54003 1 344 . 1 . 1 94 94 ASN CB C 13 38.740 0.071 . 1 . . . . . 467 N CB . 54003 1 345 . 1 . 1 94 94 ASN N N 15 120.996 0.040 . 1 . . . . . 467 N N . 54003 1 346 . 1 . 1 95 95 VAL H H 1 8.036 0.005 . 1 . . . . . 468 V HN . 54003 1 347 . 1 . 1 95 95 VAL CA C 13 63.342 0.026 . 1 . . . . . 468 V CA . 54003 1 348 . 1 . 1 95 95 VAL CB C 13 32.456 0.103 . 1 . . . . . 468 V CB . 54003 1 349 . 1 . 1 95 95 VAL N N 15 120.380 0.038 . 1 . . . . . 468 V N . 54003 1 350 . 1 . 1 96 96 GLN H H 1 8.383 0.005 . 1 . . . . . 469 Q HN . 54003 1 351 . 1 . 1 96 96 GLN CA C 13 56.817 0.076 . 1 . . . . . 469 Q CA . 54003 1 352 . 1 . 1 96 96 GLN CB C 13 29.140 0.042 . 1 . . . . . 469 Q CB . 54003 1 353 . 1 . 1 96 96 GLN N N 15 123.272 0.040 . 1 . . . . . 469 Q N . 54003 1 354 . 1 . 1 97 97 GLU H H 1 8.375 0.005 . 1 . . . . . 470 E HN . 54003 1 355 . 1 . 1 97 97 GLU CA C 13 57.683 0.075 . 1 . . . . . 470 E CA . 54003 1 356 . 1 . 1 97 97 GLU CB C 13 30.140 0.077 . 1 . . . . . 470 E CB . 54003 1 357 . 1 . 1 97 97 GLU N N 15 121.314 0.036 . 1 . . . . . 470 E N . 54003 1 358 . 1 . 1 98 98 GLU H H 1 8.220 0.008 . 1 . . . . . 471 E HN . 54003 1 359 . 1 . 1 98 98 GLU CA C 13 57.590 0.049 . 1 . . . . . 471 E CA . 54003 1 360 . 1 . 1 98 98 GLU CB C 13 29.923 0.091 . 1 . . . . . 471 E CB . 54003 1 361 . 1 . 1 98 98 GLU N N 15 120.795 0.025 . 1 . . . . . 471 E N . 54003 1 362 . 1 . 1 99 99 LEU H H 1 8.126 0.006 . 1 . . . . . 472 L HN . 54003 1 363 . 1 . 1 99 99 LEU CA C 13 56.545 0.023 . 1 . . . . . 472 L CA . 54003 1 364 . 1 . 1 99 99 LEU CB C 13 42.070 0.019 . 1 . . . . . 472 L CB . 54003 1 365 . 1 . 1 99 99 LEU N N 15 122.140 0.024 . 1 . . . . . 472 L N . 54003 1 366 . 1 . 1 100 100 ASP H H 1 8.353 0.004 . 1 . . . . . 473 D HN . 54003 1 367 . 1 . 1 100 100 ASP CA C 13 55.440 0.004 . 1 . . . . . 473 D CA . 54003 1 368 . 1 . 1 100 100 ASP CB C 13 40.910 0.053 . 1 . . . . . 473 D CB . 54003 1 369 . 1 . 1 100 100 ASP N N 15 120.153 0.033 . 1 . . . . . 473 D N . 54003 1 370 . 1 . 1 101 101 ARG H H 1 8.017 0.006 . 1 . . . . . 474 R HN . 54003 1 371 . 1 . 1 101 101 ARG CA C 13 57.330 0.015 . 1 . . . . . 474 R CA . 54003 1 372 . 1 . 1 101 101 ARG CB C 13 30.524 0.063 . 1 . . . . . 474 R CB . 54003 1 373 . 1 . 1 101 101 ARG N N 15 120.040 0.027 . 1 . . . . . 474 R N . 54003 1 374 . 1 . 1 102 102 MET H H 1 8.149 0.008 . 1 . . . . . 475 M HN . 54003 1 375 . 1 . 1 102 102 MET CA C 13 56.260 0.016 . 1 . . . . . 475 M CA . 54003 1 376 . 1 . 1 102 102 MET CB C 13 32.715 0.046 . 1 . . . . . 475 M CB . 54003 1 377 . 1 . 1 102 102 MET N N 15 118.886 0.034 . 1 . . . . . 475 M N . 54003 1 378 . 1 . 1 103 103 THR H H 1 7.986 0.006 . 1 . . . . . 476 T HN . 54003 1 379 . 1 . 1 103 103 THR CA C 13 62.371 0.034 . 1 . . . . . 476 T CA . 54003 1 380 . 1 . 1 103 103 THR CB C 13 69.765 0.040 . 1 . . . . . 476 T CB . 54003 1 381 . 1 . 1 103 103 THR N N 15 114.280 0.034 . 1 . . . . . 476 T N . 54003 1 382 . 1 . 1 104 104 ARG H H 1 8.128 0.006 . 1 . . . . . 477 R HN . 54003 1 383 . 1 . 1 104 104 ARG CA C 13 55.964 0.009 . 1 . . . . . 477 R CA . 54003 1 384 . 1 . 1 104 104 ARG CB C 13 30.925 0.086 . 1 . . . . . 477 R CB . 54003 1 385 . 1 . 1 104 104 ARG N N 15 123.675 0.032 . 1 . . . . . 477 R N . 54003 1 386 . 1 . 1 105 105 LYS H H 1 8.448 0.005 . 1 . . . . . 478 K HN . 54003 1 387 . 1 . 1 105 105 LYS CA C 13 54.463 0.000 . 1 . . . . . 478 K CA . 54003 1 388 . 1 . 1 105 105 LYS CB C 13 32.377 0.059 . 1 . . . . . 478 K CB . 54003 1 389 . 1 . 1 105 105 LYS N N 15 124.721 0.036 . 1 . . . . . 478 K N . 54003 1 390 . 1 . 1 106 106 PRO CA C 13 63.290 0.078 . 1 . . . . . 479 P CA . 54003 1 391 . 1 . 1 106 106 PRO CB C 13 32.024 0.015 . 1 . . . . . 479 P CB . 54003 1 392 . 1 . 1 107 107 ASP H H 1 8.452 0.005 . 1 . . . . . 480 D HN . 54003 1 393 . 1 . 1 107 107 ASP CA C 13 54.666 0.019 . 1 . . . . . 480 D CA . 54003 1 394 . 1 . 1 107 107 ASP CB C 13 41.061 0.045 . 1 . . . . . 480 D CB . 54003 1 395 . 1 . 1 107 107 ASP N N 15 120.374 0.045 . 1 . . . . . 480 D N . 54003 1 396 . 1 . 1 108 108 SER H H 1 8.189 0.004 . 1 . . . . . 481 S HN . 54003 1 397 . 1 . 1 108 108 SER CA C 13 58.630 0.060 . 1 . . . . . 481 S CA . 54003 1 398 . 1 . 1 108 108 SER CB C 13 63.884 0.028 . 1 . . . . . 481 S CB . 54003 1 399 . 1 . 1 108 108 SER N N 15 115.567 0.041 . 1 . . . . . 481 S N . 54003 1 400 . 1 . 1 109 109 MET H H 1 8.374 0.004 . 1 . . . . . 482 M HN . 54003 1 401 . 1 . 1 109 109 MET CA C 13 55.718 0.007 . 1 . . . . . 482 M CA . 54003 1 402 . 1 . 1 109 109 MET CB C 13 32.814 0.109 . 1 . . . . . 482 M CB . 54003 1 403 . 1 . 1 109 109 MET N N 15 122.048 0.045 . 1 . . . . . 482 M N . 54003 1 404 . 1 . 1 110 110 VAL H H 1 8.097 0.005 . 1 . . . . . 483 V HN . 54003 1 405 . 1 . 1 110 110 VAL CA C 13 62.600 0.029 . 1 . . . . . 483 V CA . 54003 1 406 . 1 . 1 110 110 VAL CB C 13 32.985 0.016 . 1 . . . . . 483 V CB . 54003 1 407 . 1 . 1 110 110 VAL N N 15 121.359 0.045 . 1 . . . . . 483 V N . 54003 1 408 . 1 . 1 111 111 THR H H 1 8.255 0.004 . 1 . . . . . 484 T HN . 54003 1 409 . 1 . 1 111 111 THR CA C 13 61.687 0.015 . 1 . . . . . 484 T CA . 54003 1 410 . 1 . 1 111 111 THR CB C 13 69.912 0.026 . 1 . . . . . 484 T CB . 54003 1 411 . 1 . 1 111 111 THR N N 15 117.923 0.069 . 1 . . . . . 484 T N . 54003 1 412 . 1 . 1 112 112 ASN H H 1 8.490 0.005 . 1 . . . . . 485 N HN . 54003 1 413 . 1 . 1 112 112 ASN CA C 13 53.303 0.029 . 1 . . . . . 485 N CA . 54003 1 414 . 1 . 1 112 112 ASN CB C 13 39.066 0.061 . 1 . . . . . 485 N CB . 54003 1 415 . 1 . 1 112 112 ASN N N 15 121.500 0.078 . 1 . . . . . 485 N N . 54003 1 416 . 1 . 1 113 113 SER H H 1 8.388 0.005 . 1 . . . . . 486 S HN . 54003 1 417 . 1 . 1 113 113 SER CA C 13 58.540 0.032 . 1 . . . . . 486 S CA . 54003 1 418 . 1 . 1 113 113 SER CB C 13 63.872 0.004 . 1 . . . . . 486 S CB . 54003 1 419 . 1 . 1 113 113 SER N N 15 116.572 0.055 . 1 . . . . . 486 S N . 54003 1 420 . 1 . 1 114 114 SER H H 1 8.452 0.006 . 1 . . . . . 487 S HN . 54003 1 421 . 1 . 1 114 114 SER CA C 13 58.634 0.047 . 1 . . . . . 487 S CA . 54003 1 422 . 1 . 1 114 114 SER CB C 13 63.813 0.068 . 1 . . . . . 487 S CB . 54003 1 423 . 1 . 1 114 114 SER N N 15 118.065 0.057 . 1 . . . . . 487 S N . 54003 1 424 . 1 . 1 115 115 THR H H 1 8.216 0.005 . 1 . . . . . 488 T HN . 54003 1 425 . 1 . 1 115 115 THR CA C 13 62.101 0.077 . 1 . . . . . 488 T CA . 54003 1 426 . 1 . 1 115 115 THR CB C 13 69.675 0.073 . 1 . . . . . 488 T CB . 54003 1 427 . 1 . 1 115 115 THR N N 15 115.530 0.041 . 1 . . . . . 488 T N . 54003 1 428 . 1 . 1 116 116 GLU H H 1 8.358 0.005 . 1 . . . . . 489 E HN . 54003 1 429 . 1 . 1 116 116 GLU CA C 13 56.955 0.029 . 1 . . . . . 489 E CA . 54003 1 430 . 1 . 1 116 116 GLU CB C 13 30.228 0.093 . 1 . . . . . 489 E CB . 54003 1 431 . 1 . 1 116 116 GLU N N 15 122.745 0.055 . 1 . . . . . 489 E N . 54003 1 432 . 1 . 1 117 117 ASN H H 1 8.407 0.004 . 1 . . . . . 490 N HN . 54003 1 433 . 1 . 1 117 117 ASN CA C 13 53.479 0.039 . 1 . . . . . 490 N CA . 54003 1 434 . 1 . 1 117 117 ASN CB C 13 39.025 0.060 . 1 . . . . . 490 N CB . 54003 1 435 . 1 . 1 117 117 ASN N N 15 119.285 0.053 . 1 . . . . . 490 N N . 54003 1 436 . 1 . 1 118 118 GLU H H 1 8.382 0.004 . 1 . . . . . 491 E HN . 54003 1 437 . 1 . 1 118 118 GLU CA C 13 56.881 0.068 . 1 . . . . . 491 E CA . 54003 1 438 . 1 . 1 118 118 GLU CB C 13 30.192 0.060 . 1 . . . . . 491 E CB . 54003 1 439 . 1 . 1 118 118 GLU N N 15 121.665 0.034 . 1 . . . . . 491 E N . 54003 1 440 . 1 . 1 119 119 ALA H H 1 8.366 0.007 . 1 . . . . . 492 A HN . 54003 1 441 . 1 . 1 119 119 ALA CA C 13 52.906 0.132 . 1 . . . . . 492 A CA . 54003 1 442 . 1 . 1 119 119 ALA CB C 13 19.026 0.098 . 1 . . . . . 492 A CB . 54003 1 443 . 1 . 1 119 119 ALA N N 15 124.838 0.061 . 1 . . . . . 492 A N . 54003 1 444 . 1 . 1 120 120 GLY H H 1 8.344 0.005 . 1 . . . . . 493 G HN . 54003 1 445 . 1 . 1 120 120 GLY CA C 13 45.494 0.044 . 1 . . . . . 493 G CA . 54003 1 446 . 1 . 1 120 120 GLY N N 15 108.118 0.041 . 1 . . . . . 493 G N . 54003 1 447 . 1 . 1 121 121 SER H H 1 8.276 0.014 . 1 . . . . . 494 S HN . 54003 1 448 . 1 . 1 121 121 SER CA C 13 58.618 0.067 . 1 . . . . . 494 S CA . 54003 1 449 . 1 . 1 121 121 SER CB C 13 63.897 0.036 . 1 . . . . . 494 S CB . 54003 1 450 . 1 . 1 121 121 SER N N 15 115.720 0.047 . 1 . . . . . 494 S N . 54003 1 451 . 1 . 1 122 122 GLY H H 1 8.550 0.005 . 1 . . . . . 495 G HN . 54003 1 452 . 1 . 1 122 122 GLY CA C 13 45.520 0.025 . 1 . . . . . 495 G CA . 54003 1 453 . 1 . 1 122 122 GLY N N 15 111.130 0.054 . 1 . . . . . 495 G N . 54003 1 454 . 1 . 1 123 123 SER H H 1 8.261 0.005 . 1 . . . . . 496 S HN . 54003 1 455 . 1 . 1 123 123 SER N N 15 115.741 0.044 . 1 . . . . . 496 S N . 54003 1 stop_ save_