data_51890 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51890 _Entry.Title ; Assignment of human Dynein Light intermediate chain 2 (LIC2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-29 _Entry.Accession_date 2023-03-29 _Entry.Last_release_date 2023-03-29 _Entry.Original_release_date 2023-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Morkos Henen . A. . . 51890 2 Beat Vogeli . R. . . 51890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 51890 '15N chemical shifts' 101 51890 '1H chemical shifts' 101 51890 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 . . 2023-07-28 . original BMRB . 51890 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51890 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37476506 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Backbone Assignment of the C-Terminal Region of Human Dynein Light Intermediate Chain 2 (LIC2-C) Unveils Structural Resemblance with Its Homologue LIC1-C ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Magnetochemistry _Citation.Journal_name_full 'Magnetochemistry (Basel, Switzerland)' _Citation.Journal_volume 9 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2312-7481 _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 166 _Citation.Page_last 166 _Citation.Year 2023 _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 Morkos Henen M. A. . . 51890 1 2 Natasia Paukovich N. . . . 51890 1 3 Rytis Prekeris R. . . . 51890 1 4 Beat Vogeli B. . . . 51890 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Dynein, NMR, LIC2, Cargo' 51890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51890 _Assembly.ID 1 _Assembly.Name LIC2 _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 LIC2 1 $entity_1 . . yes native no no . . . 51890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51890 _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 ; GPWATPTRASESPARGPSGS PRTQGRGGPASVPSSSPGTS VKKPDPNIKNNAASEGVLAS FFNSLLSKKTGSPGSPGAGG VQSTAKKSGQKTVLSNVQEE LDRMTRKPDSMVTNSSTENE AGSGSGHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 132 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Sequence starts with residue 391 which is the actual start number for LIC2 in human dynein.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binding of adaptors- control of cargo transportation in the cell' 51890 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 1 372 GLY . 51890 1 2 373 PRO . 51890 1 3 374 TRP . 51890 1 4 375 ALA . 51890 1 5 376 THR . 51890 1 6 377 PRO . 51890 1 7 378 THR . 51890 1 8 379 ARG . 51890 1 9 380 ALA . 51890 1 10 381 SER . 51890 1 11 382 GLU . 51890 1 12 383 SER . 51890 1 13 384 PRO . 51890 1 14 385 ALA . 51890 1 15 386 ARG . 51890 1 16 387 GLY . 51890 1 17 388 PRO . 51890 1 18 389 SER . 51890 1 19 390 GLY . 51890 1 20 391 SER . 51890 1 21 392 PRO . 51890 1 22 393 ARG . 51890 1 23 394 THR . 51890 1 24 395 GLN . 51890 1 25 396 GLY . 51890 1 26 397 ARG . 51890 1 27 398 GLY . 51890 1 28 399 GLY . 51890 1 29 400 PRO . 51890 1 30 401 ALA . 51890 1 31 402 SER . 51890 1 32 403 VAL . 51890 1 33 404 PRO . 51890 1 34 405 SER . 51890 1 35 406 SER . 51890 1 36 407 SER . 51890 1 37 408 PRO . 51890 1 38 409 GLY . 51890 1 39 410 THR . 51890 1 40 411 SER . 51890 1 41 412 VAL . 51890 1 42 413 LYS . 51890 1 43 414 LYS . 51890 1 44 415 PRO . 51890 1 45 416 ASP . 51890 1 46 417 PRO . 51890 1 47 418 ASN . 51890 1 48 419 ILE . 51890 1 49 420 LYS . 51890 1 50 421 ASN . 51890 1 51 422 ASN . 51890 1 52 423 ALA . 51890 1 53 424 ALA . 51890 1 54 425 SER . 51890 1 55 426 GLU . 51890 1 56 427 GLY . 51890 1 57 428 VAL . 51890 1 58 429 LEU . 51890 1 59 430 ALA . 51890 1 60 431 SER . 51890 1 61 432 PHE . 51890 1 62 433 PHE . 51890 1 63 434 ASN . 51890 1 64 435 SER . 51890 1 65 436 LEU . 51890 1 66 437 LEU . 51890 1 67 438 SER . 51890 1 68 439 LYS . 51890 1 69 440 LYS . 51890 1 70 441 THR . 51890 1 71 442 GLY . 51890 1 72 443 SER . 51890 1 73 444 PRO . 51890 1 74 445 GLY . 51890 1 75 446 SER . 51890 1 76 447 PRO . 51890 1 77 448 GLY . 51890 1 78 449 ALA . 51890 1 79 450 GLY . 51890 1 80 451 GLY . 51890 1 81 452 VAL . 51890 1 82 453 GLN . 51890 1 83 454 SER . 51890 1 84 455 THR . 51890 1 85 456 ALA . 51890 1 86 457 LYS . 51890 1 87 458 LYS . 51890 1 88 459 SER . 51890 1 89 460 GLY . 51890 1 90 461 GLN . 51890 1 91 462 LYS . 51890 1 92 463 THR . 51890 1 93 464 VAL . 51890 1 94 465 LEU . 51890 1 95 466 SER . 51890 1 96 467 ASN . 51890 1 97 468 VAL . 51890 1 98 469 GLN . 51890 1 99 470 GLU . 51890 1 100 471 GLU . 51890 1 101 472 LEU . 51890 1 102 473 ASP . 51890 1 103 474 ARG . 51890 1 104 475 MET . 51890 1 105 476 THR . 51890 1 106 477 ARG . 51890 1 107 478 LYS . 51890 1 108 479 PRO . 51890 1 109 480 ASP . 51890 1 110 481 SER . 51890 1 111 482 MET . 51890 1 112 483 VAL . 51890 1 113 484 THR . 51890 1 114 485 ASN . 51890 1 115 486 SER . 51890 1 116 487 SER . 51890 1 117 488 THR . 51890 1 118 489 GLU . 51890 1 119 490 ASN . 51890 1 120 491 GLU . 51890 1 121 492 ALA . 51890 1 122 493 GLY . 51890 1 123 494 SER . 51890 1 124 495 GLY . 51890 1 125 496 SER . 51890 1 126 497 GLY . 51890 1 127 498 HIS . 51890 1 128 499 HIS . 51890 1 129 500 HIS . 51890 1 130 501 HIS . 51890 1 131 502 HIS . 51890 1 132 503 HIS . 51890 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51890 1 . PRO 2 2 51890 1 . TRP 3 3 51890 1 . ALA 4 4 51890 1 . THR 5 5 51890 1 . PRO 6 6 51890 1 . THR 7 7 51890 1 . ARG 8 8 51890 1 . ALA 9 9 51890 1 . SER 10 10 51890 1 . GLU 11 11 51890 1 . SER 12 12 51890 1 . PRO 13 13 51890 1 . ALA 14 14 51890 1 . ARG 15 15 51890 1 . GLY 16 16 51890 1 . PRO 17 17 51890 1 . SER 18 18 51890 1 . GLY 19 19 51890 1 . SER 20 20 51890 1 . PRO 21 21 51890 1 . ARG 22 22 51890 1 . THR 23 23 51890 1 . GLN 24 24 51890 1 . GLY 25 25 51890 1 . ARG 26 26 51890 1 . GLY 27 27 51890 1 . GLY 28 28 51890 1 . PRO 29 29 51890 1 . ALA 30 30 51890 1 . SER 31 31 51890 1 . VAL 32 32 51890 1 . PRO 33 33 51890 1 . SER 34 34 51890 1 . SER 35 35 51890 1 . SER 36 36 51890 1 . PRO 37 37 51890 1 . GLY 38 38 51890 1 . THR 39 39 51890 1 . SER 40 40 51890 1 . VAL 41 41 51890 1 . LYS 42 42 51890 1 . LYS 43 43 51890 1 . PRO 44 44 51890 1 . ASP 45 45 51890 1 . PRO 46 46 51890 1 . ASN 47 47 51890 1 . ILE 48 48 51890 1 . LYS 49 49 51890 1 . ASN 50 50 51890 1 . ASN 51 51 51890 1 . ALA 52 52 51890 1 . ALA 53 53 51890 1 . SER 54 54 51890 1 . GLU 55 55 51890 1 . GLY 56 56 51890 1 . VAL 57 57 51890 1 . LEU 58 58 51890 1 . ALA 59 59 51890 1 . SER 60 60 51890 1 . PHE 61 61 51890 1 . PHE 62 62 51890 1 . ASN 63 63 51890 1 . SER 64 64 51890 1 . LEU 65 65 51890 1 . LEU 66 66 51890 1 . SER 67 67 51890 1 . LYS 68 68 51890 1 . LYS 69 69 51890 1 . THR 70 70 51890 1 . GLY 71 71 51890 1 . SER 72 72 51890 1 . PRO 73 73 51890 1 . GLY 74 74 51890 1 . SER 75 75 51890 1 . PRO 76 76 51890 1 . GLY 77 77 51890 1 . ALA 78 78 51890 1 . GLY 79 79 51890 1 . GLY 80 80 51890 1 . VAL 81 81 51890 1 . GLN 82 82 51890 1 . SER 83 83 51890 1 . THR 84 84 51890 1 . ALA 85 85 51890 1 . LYS 86 86 51890 1 . LYS 87 87 51890 1 . SER 88 88 51890 1 . GLY 89 89 51890 1 . GLN 90 90 51890 1 . LYS 91 91 51890 1 . THR 92 92 51890 1 . VAL 93 93 51890 1 . LEU 94 94 51890 1 . SER 95 95 51890 1 . ASN 96 96 51890 1 . VAL 97 97 51890 1 . GLN 98 98 51890 1 . GLU 99 99 51890 1 . GLU 100 100 51890 1 . LEU 101 101 51890 1 . ASP 102 102 51890 1 . ARG 103 103 51890 1 . MET 104 104 51890 1 . THR 105 105 51890 1 . ARG 106 106 51890 1 . LYS 107 107 51890 1 . PRO 108 108 51890 1 . ASP 109 109 51890 1 . SER 110 110 51890 1 . MET 111 111 51890 1 . VAL 112 112 51890 1 . THR 113 113 51890 1 . ASN 114 114 51890 1 . SER 115 115 51890 1 . SER 116 116 51890 1 . THR 117 117 51890 1 . GLU 118 118 51890 1 . ASN 119 119 51890 1 . GLU 120 120 51890 1 . ALA 121 121 51890 1 . GLY 122 122 51890 1 . SER 123 123 51890 1 . GLY 124 124 51890 1 . SER 125 125 51890 1 . GLY 126 126 51890 1 . HIS 127 127 51890 1 . HIS 128 128 51890 1 . HIS 129 129 51890 1 . HIS 130 130 51890 1 . HIS 131 131 51890 1 . HIS 132 132 51890 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 51890 _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 . . . . . . . . . . . . . 51890 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 51890 _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 . . plasmid . . pGEX-6p-1 . . . 51890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51890 _Sample.ID 1 _Sample.Name LIC2 _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 LIC2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 840 . . uM . . . . 51890 1 2 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51890 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 51890 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'LIC2 conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 51890 1 pH 6.5 . pH 51890 1 pressure 1 . atm 51890 1 temperature 298 . K 51890 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51890 _Software.ID 1 _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' . 51890 1 'data analysis' . 51890 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51890 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51890 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51890 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51890 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51890 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51890 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51890 _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 51890 _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 . . . . . . . . . . . . . . . . . 51890 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51890 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51890 1 4 '3D HNN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51890 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 51890 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name LIC2 _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 carbon' . . . . ppm 0 na direct 1 . . . . . 51890 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51890 1 N 15 na nitrogen . . . . ppm 0 na direct 1 . . . . . 51890 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 51890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'LIC2_Chemical Shift_Assignment' _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' . . . 51890 1 2 '3D HNCACB' . . . 51890 1 3 '3D CBCACONH' . . . 51890 1 4 '3D HNN' . . . 51890 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 . . 51890 1 2 $software_2 . . 51890 1 3 $software_3 . . 51890 1 4 $software_4 . . 51890 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 TRP H H 1 8.128 0.002 . 1 . . . . . 374 W HN . 51890 1 2 . 1 . 1 3 3 TRP CA C 13 57.216 0.000 . 1 . . . . . 374 W CA . 51890 1 3 . 1 . 1 3 3 TRP CB C 13 29.631 0.000 . 1 . . . . . 374 W CB . 51890 1 4 . 1 . 1 3 3 TRP N N 15 120.805 0.006 . 1 . . . . . 374 W N . 51890 1 5 . 1 . 1 4 4 ALA H H 1 8.032 0.002 . 1 . . . . . 375 A HN . 51890 1 6 . 1 . 1 4 4 ALA CA C 13 52.151 0.000 . 1 . . . . . 375 A CA . 51890 1 7 . 1 . 1 4 4 ALA CB C 13 19.772 0.000 . 1 . . . . . 375 A CB . 51890 1 8 . 1 . 1 4 4 ALA N N 15 125.957 0.047 . 1 . . . . . 375 A N . 51890 1 9 . 1 . 1 5 5 THR H H 1 8.061 0.001 . 1 . . . . . 376 T HN . 51890 1 10 . 1 . 1 5 5 THR CA C 13 59.829 0.000 . 1 . . . . . 376 T CA . 51890 1 11 . 1 . 1 5 5 THR CB C 13 69.760 0.000 . 1 . . . . . 376 T CB . 51890 1 12 . 1 . 1 5 5 THR N N 15 116.153 0.013 . 1 . . . . . 376 T N . 51890 1 13 . 1 . 1 7 7 THR H H 1 8.241 0.003 . 1 . . . . . 378 T HN . 51890 1 14 . 1 . 1 7 7 THR CA C 13 62.028 0.000 . 1 . . . . . 378 T CA . 51890 1 15 . 1 . 1 7 7 THR CB C 13 69.917 0.000 . 1 . . . . . 378 T CB . 51890 1 16 . 1 . 1 7 7 THR N N 15 115.023 0.007 . 1 . . . . . 378 T N . 51890 1 17 . 1 . 1 8 8 ARG H H 1 8.362 0.003 . 1 . . . . . 379 R HN . 51890 1 18 . 1 . 1 8 8 ARG CA C 13 56.044 0.000 . 1 . . . . . 379 R CA . 51890 1 19 . 1 . 1 8 8 ARG CB C 13 31.155 0.000 . 1 . . . . . 379 R CB . 51890 1 20 . 1 . 1 8 8 ARG N N 15 123.714 0.037 . 1 . . . . . 379 R N . 51890 1 21 . 1 . 1 9 9 ALA H H 1 8.424 0.005 . 1 . . . . . 380 A HN . 51890 1 22 . 1 . 1 9 9 ALA CA C 13 52.812 0.000 . 1 . . . . . 380 A CA . 51890 1 23 . 1 . 1 9 9 ALA CB C 13 19.407 0.000 . 1 . . . . . 380 A CB . 51890 1 24 . 1 . 1 9 9 ALA N N 15 125.913 0.012 . 1 . . . . . 380 A N . 51890 1 25 . 1 . 1 10 10 SER H H 1 8.271 0.001 . 1 . . . . . 381 S HN . 51890 1 26 . 1 . 1 10 10 SER CA C 13 58.588 0.000 . 1 . . . . . 381 S CA . 51890 1 27 . 1 . 1 10 10 SER CB C 13 63.871 0.000 . 1 . . . . . 381 S CB . 51890 1 28 . 1 . 1 10 10 SER N N 15 114.818 0.011 . 1 . . . . . 381 S N . 51890 1 29 . 1 . 1 11 11 GLU H H 1 8.353 0.004 . 1 . . . . . 382 E HN . 51890 1 30 . 1 . 1 11 11 GLU CA C 13 56.590 0.000 . 1 . . . . . 382 E CA . 51890 1 31 . 1 . 1 11 11 GLU CB C 13 30.481 0.000 . 1 . . . . . 382 E CB . 51890 1 32 . 1 . 1 11 11 GLU N N 15 122.574 0.014 . 1 . . . . . 382 E N . 51890 1 33 . 1 . 1 14 14 ALA H H 1 8.349 0.000 . 1 . . . . . 385 A HN . 51890 1 34 . 1 . 1 14 14 ALA CA C 13 52.675 0.000 . 1 . . . . . 385 A CA . 51890 1 35 . 1 . 1 14 14 ALA CB C 13 19.295 0.000 . 1 . . . . . 385 A CB . 51890 1 36 . 1 . 1 14 14 ALA N N 15 124.369 0.001 . 1 . . . . . 385 A N . 51890 1 37 . 1 . 1 15 15 ARG H H 1 8.289 0.002 . 1 . . . . . 386 R HN . 51890 1 38 . 1 . 1 15 15 ARG CA C 13 55.961 0.000 . 1 . . . . . 386 R CA . 51890 1 39 . 1 . 1 15 15 ARG CB C 13 31.295 0.000 . 1 . . . . . 386 R CB . 51890 1 40 . 1 . 1 15 15 ARG N N 15 120.129 0.060 . 1 . . . . . 386 R N . 51890 1 41 . 1 . 1 16 16 GLY H H 1 8.250 0.002 . 1 . . . . . 387 G HN . 51890 1 42 . 1 . 1 16 16 GLY CA C 13 44.671 0.000 . 1 . . . . . 387 G CA . 51890 1 43 . 1 . 1 16 16 GLY N N 15 109.956 0.004 . 1 . . . . . 387 G N . 51890 1 44 . 1 . 1 22 22 ARG H H 1 8.468 0.002 . 1 . . . . . 393 R HN . 51890 1 45 . 1 . 1 22 22 ARG CA C 13 56.488 0.000 . 1 . . . . . 393 R CA . 51890 1 46 . 1 . 1 22 22 ARG CB C 13 30.850 0.000 . 1 . . . . . 393 R CB . 51890 1 47 . 1 . 1 22 22 ARG N N 15 121.151 0.002 . 1 . . . . . 393 R N . 51890 1 48 . 1 . 1 23 23 THR H H 1 8.126 0.007 . 1 . . . . . 394 T HN . 51890 1 49 . 1 . 1 23 23 THR CA C 13 61.908 0.000 . 1 . . . . . 394 T CA . 51890 1 50 . 1 . 1 23 23 THR CB C 13 69.868 0.000 . 1 . . . . . 394 T CB . 51890 1 51 . 1 . 1 23 23 THR N N 15 114.889 0.044 . 1 . . . . . 394 T N . 51890 1 52 . 1 . 1 24 24 GLN H H 1 8.422 0.005 . 1 . . . . . 395 Q HN . 51890 1 53 . 1 . 1 24 24 GLN CA C 13 56.142 0.000 . 1 . . . . . 395 Q CA . 51890 1 54 . 1 . 1 24 24 GLN CB C 13 29.636 0.000 . 1 . . . . . 395 Q CB . 51890 1 55 . 1 . 1 24 24 GLN N N 15 122.677 0.009 . 1 . . . . . 395 Q N . 51890 1 56 . 1 . 1 25 25 GLY H H 1 8.485 0.000 . 1 . . . . . 396 G HN . 51890 1 57 . 1 . 1 25 25 GLY CA C 13 45.365 0.000 . 1 . . . . . 396 G CA . 51890 1 58 . 1 . 1 25 25 GLY N N 15 110.435 0.025 . 1 . . . . . 396 G N . 51890 1 59 . 1 . 1 26 26 ARG H H 1 8.317 0.003 . 1 . . . . . 397 R HN . 51890 1 60 . 1 . 1 26 26 ARG CA C 13 56.171 0.000 . 1 . . . . . 397 R CA . 51890 1 61 . 1 . 1 26 26 ARG CB C 13 30.860 0.000 . 1 . . . . . 397 R CB . 51890 1 62 . 1 . 1 26 26 ARG N N 15 120.682 0.011 . 1 . . . . . 397 R N . 51890 1 63 . 1 . 1 27 27 GLY H H 1 8.504 0.000 . 1 . . . . . 398 G HN . 51890 1 64 . 1 . 1 27 27 GLY CA C 13 45.266 0.000 . 1 . . . . . 398 G CA . 51890 1 65 . 1 . 1 27 27 GLY N N 15 110.109 0.009 . 1 . . . . . 398 G N . 51890 1 66 . 1 . 1 28 28 GLY H H 1 8.149 0.006 . 1 . . . . . 399 G HN . 51890 1 67 . 1 . 1 28 28 GLY CA C 13 44.528 0.000 . 1 . . . . . 399 G CA . 51890 1 68 . 1 . 1 28 28 GLY N N 15 109.032 0.121 . 1 . . . . . 399 G N . 51890 1 69 . 1 . 1 30 30 ALA H H 1 8.434 0.002 . 1 . . . . . 401 A HN . 51890 1 70 . 1 . 1 30 30 ALA CA C 13 52.494 0.000 . 1 . . . . . 401 A CA . 51890 1 71 . 1 . 1 30 30 ALA CB C 13 19.369 0.000 . 1 . . . . . 401 A CB . 51890 1 72 . 1 . 1 30 30 ALA N N 15 124.013 0.116 . 1 . . . . . 401 A N . 51890 1 73 . 1 . 1 31 31 SER H H 1 8.205 0.002 . 1 . . . . . 402 S HN . 51890 1 74 . 1 . 1 31 31 SER CA C 13 58.139 0.000 . 1 . . . . . 402 S CA . 51890 1 75 . 1 . 1 31 31 SER CB C 13 64.025 0.000 . 1 . . . . . 402 S CB . 51890 1 76 . 1 . 1 31 31 SER N N 15 115.207 0.010 . 1 . . . . . 402 S N . 51890 1 77 . 1 . 1 32 32 VAL H H 1 8.131 0.005 . 1 . . . . . 403 V HN . 51890 1 78 . 1 . 1 32 32 VAL CA C 13 59.930 0.000 . 1 . . . . . 403 V CA . 51890 1 79 . 1 . 1 32 32 VAL CB C 13 32.977 0.000 . 1 . . . . . 403 V CB . 51890 1 80 . 1 . 1 32 32 VAL N N 15 122.928 0.032 . 1 . . . . . 403 V N . 51890 1 81 . 1 . 1 34 34 SER H H 1 8.449 0.003 . 1 . . . . . 405 S HN . 51890 1 82 . 1 . 1 34 34 SER CA C 13 58.436 0.000 . 1 . . . . . 405 S CA . 51890 1 83 . 1 . 1 34 34 SER CB C 13 64.024 0.000 . 1 . . . . . 405 S CB . 51890 1 84 . 1 . 1 34 34 SER N N 15 116.212 0.054 . 1 . . . . . 405 S N . 51890 1 85 . 1 . 1 35 35 SER H H 1 8.342 0.001 . 1 . . . . . 406 S HN . 51890 1 86 . 1 . 1 35 35 SER CA C 13 58.254 0.000 . 1 . . . . . 406 S CA . 51890 1 87 . 1 . 1 35 35 SER CB C 13 64.037 0.000 . 1 . . . . . 406 S CB . 51890 1 88 . 1 . 1 35 35 SER N N 15 117.734 0.002 . 1 . . . . . 406 S N . 51890 1 89 . 1 . 1 36 36 SER H H 1 8.381 0.006 . 1 . . . . . 407 S HN . 51890 1 90 . 1 . 1 36 36 SER CA C 13 58.234 0.000 . 1 . . . . . 407 S CA . 51890 1 91 . 1 . 1 36 36 SER CB C 13 63.781 0.000 . 1 . . . . . 407 S CB . 51890 1 92 . 1 . 1 36 36 SER N N 15 118.593 0.009 . 1 . . . . . 407 S N . 51890 1 93 . 1 . 1 38 38 GLY H H 1 8.477 0.002 . 1 . . . . . 409 G HN . 51890 1 94 . 1 . 1 38 38 GLY CA C 13 45.494 0.000 . 1 . . . . . 409 G CA . 51890 1 95 . 1 . 1 38 38 GLY N N 15 109.114 0.032 . 1 . . . . . 409 G N . 51890 1 96 . 1 . 1 39 39 THR H H 1 8.012 0.003 . 1 . . . . . 410 T HN . 51890 1 97 . 1 . 1 39 39 THR CA C 13 61.927 0.000 . 1 . . . . . 410 T CA . 51890 1 98 . 1 . 1 39 39 THR CB C 13 69.952 0.000 . 1 . . . . . 410 T CB . 51890 1 99 . 1 . 1 39 39 THR N N 15 113.332 0.012 . 1 . . . . . 410 T N . 51890 1 100 . 1 . 1 40 40 SER H H 1 8.367 0.005 . 1 . . . . . 411 S HN . 51890 1 101 . 1 . 1 40 40 SER CA C 13 56.502 0.000 . 1 . . . . . 411 S CA . 51890 1 102 . 1 . 1 40 40 SER CB C 13 63.915 0.000 . 1 . . . . . 411 S CB . 51890 1 103 . 1 . 1 40 40 SER N N 15 118.516 0.022 . 1 . . . . . 411 S N . 51890 1 104 . 1 . 1 41 41 VAL H H 1 8.136 0.001 . 1 . . . . . 412 V HN . 51890 1 105 . 1 . 1 41 41 VAL CA C 13 62.260 0.000 . 1 . . . . . 412 V CA . 51890 1 106 . 1 . 1 41 41 VAL CB C 13 32.741 0.000 . 1 . . . . . 412 V CB . 51890 1 107 . 1 . 1 41 41 VAL N N 15 122.191 0.044 . 1 . . . . . 412 V N . 51890 1 108 . 1 . 1 42 42 LYS H H 1 8.366 0.001 . 1 . . . . . 413 K HN . 51890 1 109 . 1 . 1 42 42 LYS CA C 13 55.996 0.000 . 1 . . . . . 413 K CA . 51890 1 110 . 1 . 1 42 42 LYS CB C 13 33.160 0.000 . 1 . . . . . 413 K CB . 51890 1 111 . 1 . 1 42 42 LYS N N 15 125.933 0.024 . 1 . . . . . 413 K N . 51890 1 112 . 1 . 1 43 43 LYS H H 1 8.419 0.000 . 1 . . . . . 414 K HN . 51890 1 113 . 1 . 1 43 43 LYS CA C 13 54.249 0.000 . 1 . . . . . 414 K CA . 51890 1 114 . 1 . 1 43 43 LYS CB C 13 32.619 0.000 . 1 . . . . . 414 K CB . 51890 1 115 . 1 . 1 43 43 LYS N N 15 125.135 0.007 . 1 . . . . . 414 K N . 51890 1 116 . 1 . 1 45 45 ASP H H 1 8.434 0.003 . 1 . . . . . 416 D HN . 51890 1 117 . 1 . 1 45 45 ASP CA C 13 52.125 0.000 . 1 . . . . . 416 D CA . 51890 1 118 . 1 . 1 45 45 ASP CB C 13 41.698 0.000 . 1 . . . . . 416 D CB . 51890 1 119 . 1 . 1 45 45 ASP N N 15 122.812 0.001 . 1 . . . . . 416 D N . 51890 1 120 . 1 . 1 47 47 ASN H H 1 8.606 0.003 . 1 . . . . . 418 N HN . 51890 1 121 . 1 . 1 47 47 ASN CA C 13 53.782 0.000 . 1 . . . . . 418 N CA . 51890 1 122 . 1 . 1 47 47 ASN CB C 13 38.876 0.000 . 1 . . . . . 418 N CB . 51890 1 123 . 1 . 1 47 47 ASN N N 15 117.834 0.051 . 1 . . . . . 418 N N . 51890 1 124 . 1 . 1 48 48 ILE H H 1 7.751 0.002 . 1 . . . . . 419 I HN . 51890 1 125 . 1 . 1 48 48 ILE CA C 13 61.539 0.000 . 1 . . . . . 419 I CA . 51890 1 126 . 1 . 1 48 48 ILE CB C 13 38.765 0.000 . 1 . . . . . 419 I CB . 51890 1 127 . 1 . 1 48 48 ILE N N 15 120.699 0.002 . 1 . . . . . 419 I N . 51890 1 128 . 1 . 1 49 49 LYS H H 1 8.330 0.022 . 1 . . . . . 420 K HN . 51890 1 129 . 1 . 1 49 49 LYS CA C 13 56.329 0.000 . 1 . . . . . 420 K CA . 51890 1 130 . 1 . 1 49 49 LYS CB C 13 33.020 0.000 . 1 . . . . . 420 K CB . 51890 1 131 . 1 . 1 49 49 LYS N N 15 124.863 0.094 . 1 . . . . . 420 K N . 51890 1 132 . 1 . 1 51 51 ASN H H 1 8.406 0.005 . 1 . . . . . 422 N HN . 51890 1 133 . 1 . 1 51 51 ASN CA C 13 53.426 0.000 . 1 . . . . . 422 N CA . 51890 1 134 . 1 . 1 51 51 ASN CB C 13 38.946 0.000 . 1 . . . . . 422 N CB . 51890 1 135 . 1 . 1 51 51 ASN N N 15 119.798 0.010 . 1 . . . . . 422 N N . 51890 1 136 . 1 . 1 52 52 ALA H H 1 8.244 0.002 . 1 . . . . . 423 A HN . 51890 1 137 . 1 . 1 52 52 ALA CA C 13 53.037 0.000 . 1 . . . . . 423 A CA . 51890 1 138 . 1 . 1 52 52 ALA CB C 13 19.157 0.000 . 1 . . . . . 423 A CB . 51890 1 139 . 1 . 1 52 52 ALA N N 15 124.192 0.059 . 1 . . . . . 423 A N . 51890 1 140 . 1 . 1 53 53 ALA H H 1 8.226 0.003 . 1 . . . . . 424 A HN . 51890 1 141 . 1 . 1 53 53 ALA CA C 13 53.034 0.000 . 1 . . . . . 424 A CA . 51890 1 142 . 1 . 1 53 53 ALA CB C 13 19.122 0.000 . 1 . . . . . 424 A CB . 51890 1 143 . 1 . 1 53 53 ALA N N 15 122.633 0.010 . 1 . . . . . 424 A N . 51890 1 144 . 1 . 1 54 54 SER H H 1 8.164 0.002 . 1 . . . . . 425 S HN . 51890 1 145 . 1 . 1 54 54 SER CA C 13 58.563 0.000 . 1 . . . . . 425 S CA . 51890 1 146 . 1 . 1 54 54 SER CB C 13 63.928 0.000 . 1 . . . . . 425 S CB . 51890 1 147 . 1 . 1 54 54 SER N N 15 114.643 0.010 . 1 . . . . . 425 S N . 51890 1 148 . 1 . 1 55 55 GLU H H 1 8.375 0.000 . 1 . . . . . 426 E HN . 51890 1 149 . 1 . 1 55 55 GLU CA C 13 57.210 0.000 . 1 . . . . . 426 E CA . 51890 1 150 . 1 . 1 55 55 GLU CB C 13 30.385 0.000 . 1 . . . . . 426 E CB . 51890 1 151 . 1 . 1 55 55 GLU N N 15 122.359 0.001 . 1 . . . . . 426 E N . 51890 1 152 . 1 . 1 56 56 GLY H H 1 8.376 0.003 . 1 . . . . . 427 G HN . 51890 1 153 . 1 . 1 56 56 GLY CA C 13 45.707 0.000 . 1 . . . . . 427 G CA . 51890 1 154 . 1 . 1 56 56 GLY N N 15 109.420 0.020 . 1 . . . . . 427 G N . 51890 1 155 . 1 . 1 57 57 VAL H H 1 7.941 0.002 . 1 . . . . . 428 V HN . 51890 1 156 . 1 . 1 57 57 VAL CA C 13 63.042 0.000 . 1 . . . . . 428 V CA . 51890 1 157 . 1 . 1 57 57 VAL CB C 13 32.727 0.000 . 1 . . . . . 428 V CB . 51890 1 158 . 1 . 1 57 57 VAL N N 15 119.735 0.007 . 1 . . . . . 428 V N . 51890 1 159 . 1 . 1 58 58 LEU H H 1 8.251 0.002 . 1 . . . . . 429 L HN . 51890 1 160 . 1 . 1 58 58 LEU CA C 13 55.621 0.000 . 1 . . . . . 429 L CA . 51890 1 161 . 1 . 1 58 58 LEU CB C 13 42.279 0.000 . 1 . . . . . 429 L CB . 51890 1 162 . 1 . 1 58 58 LEU N N 15 124.810 0.014 . 1 . . . . . 429 L N . 51890 1 163 . 1 . 1 59 59 ALA H H 1 8.212 0.002 . 1 . . . . . 430 A HN . 51890 1 164 . 1 . 1 59 59 ALA CA C 13 53.401 0.000 . 1 . . . . . 430 A CA . 51890 1 165 . 1 . 1 59 59 ALA CB C 13 19.074 0.000 . 1 . . . . . 430 A CB . 51890 1 166 . 1 . 1 59 59 ALA N N 15 124.088 0.002 . 1 . . . . . 430 A N . 51890 1 167 . 1 . 1 60 60 SER H H 1 8.102 0.004 . 1 . . . . . 431 S HN . 51890 1 168 . 1 . 1 60 60 SER CA C 13 59.171 0.000 . 1 . . . . . 431 S CA . 51890 1 169 . 1 . 1 60 60 SER CB C 13 63.542 0.000 . 1 . . . . . 431 S CB . 51890 1 170 . 1 . 1 60 60 SER N N 15 113.818 0.002 . 1 . . . . . 431 S N . 51890 1 171 . 1 . 1 61 61 PHE H H 1 8.055 0.004 . 1 . . . . . 432 F HN . 51890 1 172 . 1 . 1 61 61 PHE CA C 13 58.807 0.000 . 1 . . . . . 432 F CA . 51890 1 173 . 1 . 1 61 61 PHE CB C 13 39.501 0.000 . 1 . . . . . 432 F CB . 51890 1 174 . 1 . 1 61 61 PHE N N 15 121.967 0.047 . 1 . . . . . 432 F N . 51890 1 175 . 1 . 1 62 62 PHE H H 1 8.103 0.002 . 1 . . . . . 433 F HN . 51890 1 176 . 1 . 1 62 62 PHE CA C 13 58.755 0.000 . 1 . . . . . 433 F CA . 51890 1 177 . 1 . 1 62 62 PHE CB C 13 39.449 0.000 . 1 . . . . . 433 F CB . 51890 1 178 . 1 . 1 62 62 PHE N N 15 120.461 0.001 . 1 . . . . . 433 F N . 51890 1 179 . 1 . 1 63 63 ASN H H 1 8.226 0.004 . 1 . . . . . 434 N HN . 51890 1 180 . 1 . 1 63 63 ASN CA C 13 53.818 0.000 . 1 . . . . . 434 N CA . 51890 1 181 . 1 . 1 63 63 ASN CB C 13 38.929 0.000 . 1 . . . . . 434 N CB . 51890 1 182 . 1 . 1 63 63 ASN N N 15 119.885 0.022 . 1 . . . . . 434 N N . 51890 1 183 . 1 . 1 64 64 SER H H 1 8.188 0.008 . 1 . . . . . 435 S HN . 51890 1 184 . 1 . 1 64 64 SER CA C 13 56.544 0.000 . 1 . . . . . 435 S CA . 51890 1 185 . 1 . 1 64 64 SER CB C 13 63.421 0.000 . 1 . . . . . 435 S CB . 51890 1 186 . 1 . 1 64 64 SER N N 15 116.720 0.020 . 1 . . . . . 435 S N . 51890 1 187 . 1 . 1 65 65 LEU H H 1 8.045 0.005 . 1 . . . . . 436 L HN . 51890 1 188 . 1 . 1 65 65 LEU CA C 13 56.205 0.000 . 1 . . . . . 436 L CA . 51890 1 189 . 1 . 1 65 65 LEU CB C 13 42.058 0.000 . 1 . . . . . 436 L CB . 51890 1 190 . 1 . 1 65 65 LEU N N 15 123.058 0.002 . 1 . . . . . 436 L N . 51890 1 191 . 1 . 1 66 66 LEU H H 1 7.887 0.001 . 1 . . . . . 437 L HN . 51890 1 192 . 1 . 1 66 66 LEU CA C 13 55.785 0.000 . 1 . . . . . 437 L CA . 51890 1 193 . 1 . 1 66 66 LEU CB C 13 42.198 0.000 . 1 . . . . . 437 L CB . 51890 1 194 . 1 . 1 66 66 LEU N N 15 120.502 0.002 . 1 . . . . . 437 L N . 51890 1 195 . 1 . 1 67 67 SER H H 1 8.010 0.001 . 1 . . . . . 438 S HN . 51890 1 196 . 1 . 1 67 67 SER CA C 13 58.740 0.000 . 1 . . . . . 438 S CA . 51890 1 197 . 1 . 1 67 67 SER CB C 13 63.819 0.000 . 1 . . . . . 438 S CB . 51890 1 198 . 1 . 1 67 67 SER N N 15 115.488 0.017 . 1 . . . . . 438 S N . 51890 1 199 . 1 . 1 68 68 LYS H H 1 8.141 0.003 . 1 . . . . . 439 K HN . 51890 1 200 . 1 . 1 68 68 LYS CA C 13 56.513 0.000 . 1 . . . . . 439 K CA . 51890 1 201 . 1 . 1 68 68 LYS N N 15 122.768 0.045 . 1 . . . . . 439 K N . 51890 1 202 . 1 . 1 69 69 LYS H H 1 8.305 0.003 . 1 . . . . . 440 K HN . 51890 1 203 . 1 . 1 69 69 LYS CA C 13 56.539 0.000 . 1 . . . . . 440 K CA . 51890 1 204 . 1 . 1 69 69 LYS CB C 13 33.000 0.000 . 1 . . . . . 440 K CB . 51890 1 205 . 1 . 1 69 69 LYS N N 15 122.299 0.001 . 1 . . . . . 440 K N . 51890 1 206 . 1 . 1 70 70 THR H H 1 8.156 0.001 . 1 . . . . . 441 T HN . 51890 1 207 . 1 . 1 70 70 THR CA C 13 62.012 0.000 . 1 . . . . . 441 T CA . 51890 1 208 . 1 . 1 70 70 THR CB C 13 69.701 0.000 . 1 . . . . . 441 T CB . 51890 1 209 . 1 . 1 70 70 THR N N 15 115.047 0.004 . 1 . . . . . 441 T N . 51890 1 210 . 1 . 1 71 71 GLY H H 1 8.413 0.002 . 1 . . . . . 442 G HN . 51890 1 211 . 1 . 1 71 71 GLY CA C 13 45.263 0.024 . 1 . . . . . 442 G CA . 51890 1 212 . 1 . 1 71 71 GLY N N 15 111.139 0.061 . 1 . . . . . 442 G N . 51890 1 213 . 1 . 1 72 72 SER H H 1 8.249 0.000 . 1 . . . . . 443 S HN . 51890 1 214 . 1 . 1 72 72 SER CA C 13 56.495 0.000 . 1 . . . . . 443 S CA . 51890 1 215 . 1 . 1 72 72 SER CB C 13 63.399 0.000 . 1 . . . . . 443 S CB . 51890 1 216 . 1 . 1 72 72 SER N N 15 116.772 0.049 . 1 . . . . . 443 S N . 51890 1 217 . 1 . 1 77 77 GLY H H 1 8.460 0.002 . 1 . . . . . 448 G HN . 51890 1 218 . 1 . 1 77 77 GLY CA C 13 45.303 0.000 . 1 . . . . . 448 G CA . 51890 1 219 . 1 . 1 77 77 GLY N N 15 109.312 0.018 . 1 . . . . . 448 G N . 51890 1 220 . 1 . 1 78 78 ALA H H 1 8.172 0.001 . 1 . . . . . 449 A HN . 51890 1 221 . 1 . 1 78 78 ALA CA C 13 52.930 0.000 . 1 . . . . . 449 A CA . 51890 1 222 . 1 . 1 78 78 ALA CB C 13 19.380 0.000 . 1 . . . . . 449 A CB . 51890 1 223 . 1 . 1 78 78 ALA N N 15 123.826 0.002 . 1 . . . . . 449 A N . 51890 1 224 . 1 . 1 79 79 GLY H H 1 8.344 0.001 . 1 . . . . . 450 G HN . 51890 1 225 . 1 . 1 79 79 GLY CA C 13 45.578 0.000 . 1 . . . . . 450 G CA . 51890 1 226 . 1 . 1 79 79 GLY N N 15 108.057 0.016 . 1 . . . . . 450 G N . 51890 1 227 . 1 . 1 80 80 GLY H H 1 8.222 0.000 . 1 . . . . . 451 G HN . 51890 1 228 . 1 . 1 80 80 GLY CA C 13 45.415 0.000 . 1 . . . . . 451 G CA . 51890 1 229 . 1 . 1 80 80 GLY N N 15 108.616 0.016 . 1 . . . . . 451 G N . 51890 1 230 . 1 . 1 81 81 VAL H H 1 8.064 0.004 . 1 . . . . . 452 V HN . 51890 1 231 . 1 . 1 81 81 VAL CA C 13 62.574 0.000 . 1 . . . . . 452 V CA . 51890 1 232 . 1 . 1 81 81 VAL CB C 13 32.715 0.000 . 1 . . . . . 452 V CB . 51890 1 233 . 1 . 1 81 81 VAL N N 15 119.496 0.006 . 1 . . . . . 452 V N . 51890 1 234 . 1 . 1 82 82 GLN H H 1 8.563 0.003 . 1 . . . . . 453 Q HN . 51890 1 235 . 1 . 1 82 82 GLN CA C 13 55.997 0.000 . 1 . . . . . 453 Q CA . 51890 1 236 . 1 . 1 82 82 GLN CB C 13 29.572 0.000 . 1 . . . . . 453 Q CB . 51890 1 237 . 1 . 1 82 82 GLN N N 15 124.196 0.019 . 1 . . . . . 453 Q N . 51890 1 238 . 1 . 1 83 83 SER H H 1 8.413 0.005 . 1 . . . . . 454 S HN . 51890 1 239 . 1 . 1 83 83 SER CA C 13 58.499 0.000 . 1 . . . . . 454 S CA . 51890 1 240 . 1 . 1 83 83 SER CB C 13 63.912 0.000 . 1 . . . . . 454 S CB . 51890 1 241 . 1 . 1 83 83 SER N N 15 117.442 0.023 . 1 . . . . . 454 S N . 51890 1 242 . 1 . 1 84 84 THR H H 1 8.217 0.002 . 1 . . . . . 455 T HN . 51890 1 243 . 1 . 1 84 84 THR CA C 13 62.013 0.000 . 1 . . . . . 455 T CA . 51890 1 244 . 1 . 1 84 84 THR CB C 13 69.552 0.000 . 1 . . . . . 455 T CB . 51890 1 245 . 1 . 1 84 84 THR N N 15 115.645 0.044 . 1 . . . . . 455 T N . 51890 1 246 . 1 . 1 85 85 ALA H H 1 8.234 0.004 . 1 . . . . . 456 A HN . 51890 1 247 . 1 . 1 85 85 ALA CA C 13 52.682 0.000 . 1 . . . . . 456 A CA . 51890 1 248 . 1 . 1 85 85 ALA CB C 13 19.372 0.000 . 1 . . . . . 456 A CB . 51890 1 249 . 1 . 1 85 85 ALA N N 15 126.234 0.103 . 1 . . . . . 456 A N . 51890 1 250 . 1 . 1 86 86 LYS H H 1 8.267 0.003 . 1 . . . . . 457 K HN . 51890 1 251 . 1 . 1 86 86 LYS CA C 13 56.449 0.000 . 1 . . . . . 457 K CA . 51890 1 252 . 1 . 1 86 86 LYS CB C 13 33.152 0.000 . 1 . . . . . 457 K CB . 51890 1 253 . 1 . 1 86 86 LYS N N 15 120.902 0.003 . 1 . . . . . 457 K N . 51890 1 254 . 1 . 1 87 87 LYS H H 1 8.366 0.002 . 1 . . . . . 458 K HN . 51890 1 255 . 1 . 1 87 87 LYS CA C 13 56.602 0.000 . 1 . . . . . 458 K CA . 51890 1 256 . 1 . 1 87 87 LYS CB C 13 33.066 0.000 . 1 . . . . . 458 K CB . 51890 1 257 . 1 . 1 87 87 LYS N N 15 122.780 0.029 . 1 . . . . . 458 K N . 51890 1 258 . 1 . 1 88 88 SER H H 1 8.351 0.011 . 1 . . . . . 459 S HN . 51890 1 259 . 1 . 1 88 88 SER CA C 13 58.304 0.000 . 1 . . . . . 459 S CA . 51890 1 260 . 1 . 1 88 88 SER CB C 13 63.784 0.000 . 1 . . . . . 459 S CB . 51890 1 261 . 1 . 1 88 88 SER N N 15 118.431 0.047 . 1 . . . . . 459 S N . 51890 1 262 . 1 . 1 89 89 GLY H H 1 8.493 0.003 . 1 . . . . . 460 G HN . 51890 1 263 . 1 . 1 89 89 GLY CA C 13 45.433 0.000 . 1 . . . . . 460 G CA . 51890 1 264 . 1 . 1 89 89 GLY N N 15 110.668 0.073 . 1 . . . . . 460 G N . 51890 1 265 . 1 . 1 90 90 GLN H H 1 8.225 0.001 . 1 . . . . . 461 Q HN . 51890 1 266 . 1 . 1 90 90 GLN CA C 13 55.913 0.000 . 1 . . . . . 461 Q CA . 51890 1 267 . 1 . 1 90 90 GLN CB C 13 29.818 0.000 . 1 . . . . . 461 Q CB . 51890 1 268 . 1 . 1 90 90 GLN N N 15 119.946 0.007 . 1 . . . . . 461 Q N . 51890 1 269 . 1 . 1 91 91 LYS H H 1 8.468 0.001 . 1 . . . . . 462 K HN . 51890 1 270 . 1 . 1 91 91 LYS CA C 13 56.494 0.000 . 1 . . . . . 462 K CA . 51890 1 271 . 1 . 1 91 91 LYS CB C 13 33.251 0.000 . 1 . . . . . 462 K CB . 51890 1 272 . 1 . 1 91 91 LYS N N 15 123.113 0.016 . 1 . . . . . 462 K N . 51890 1 273 . 1 . 1 92 92 THR H H 1 8.150 0.009 . 1 . . . . . 463 T HN . 51890 1 274 . 1 . 1 92 92 THR CA C 13 61.864 0.000 . 1 . . . . . 463 T CA . 51890 1 275 . 1 . 1 92 92 THR CB C 13 69.971 0.000 . 1 . . . . . 463 T CB . 51890 1 276 . 1 . 1 92 92 THR N N 15 114.919 0.047 . 1 . . . . . 463 T N . 51890 1 277 . 1 . 1 93 93 VAL H H 1 8.264 0.003 . 1 . . . . . 464 V HN . 51890 1 278 . 1 . 1 93 93 VAL CA C 13 62.465 0.000 . 1 . . . . . 464 V CA . 51890 1 279 . 1 . 1 93 93 VAL CB C 13 32.923 0.000 . 1 . . . . . 464 V CB . 51890 1 280 . 1 . 1 93 93 VAL N N 15 123.556 0.011 . 1 . . . . . 464 V N . 51890 1 281 . 1 . 1 94 94 LEU H H 1 8.387 0.003 . 1 . . . . . 465 L HN . 51890 1 282 . 1 . 1 94 94 LEU CA C 13 55.159 0.000 . 1 . . . . . 465 L CA . 51890 1 283 . 1 . 1 94 94 LEU CB C 13 42.536 0.000 . 1 . . . . . 465 L CB . 51890 1 284 . 1 . 1 94 94 LEU N N 15 126.376 0.033 . 1 . . . . . 465 L N . 51890 1 285 . 1 . 1 95 95 SER H H 1 8.300 0.002 . 1 . . . . . 466 S HN . 51890 1 286 . 1 . 1 95 95 SER CA C 13 58.461 0.000 . 1 . . . . . 466 S CA . 51890 1 287 . 1 . 1 95 95 SER CB C 13 63.931 0.000 . 1 . . . . . 466 S CB . 51890 1 288 . 1 . 1 95 95 SER N N 15 116.455 0.078 . 1 . . . . . 466 S N . 51890 1 289 . 1 . 1 96 96 ASN H H 1 8.507 0.002 . 1 . . . . . 467 N HN . 51890 1 290 . 1 . 1 96 96 ASN CA C 13 53.655 0.000 . 1 . . . . . 467 N CA . 51890 1 291 . 1 . 1 96 96 ASN CB C 13 38.727 0.000 . 1 . . . . . 467 N CB . 51890 1 292 . 1 . 1 96 96 ASN N N 15 120.899 0.051 . 1 . . . . . 467 N N . 51890 1 293 . 1 . 1 97 97 VAL H H 1 8.042 0.003 . 1 . . . . . 468 V HN . 51890 1 294 . 1 . 1 97 97 VAL CA C 13 63.351 0.000 . 1 . . . . . 468 V CA . 51890 1 295 . 1 . 1 97 97 VAL CB C 13 32.601 0.000 . 1 . . . . . 468 V CB . 51890 1 296 . 1 . 1 97 97 VAL N N 15 120.237 0.007 . 1 . . . . . 468 V N . 51890 1 297 . 1 . 1 98 98 GLN H H 1 8.384 0.005 . 1 . . . . . 469 Q HN . 51890 1 298 . 1 . 1 98 98 GLN CA C 13 56.846 0.000 . 1 . . . . . 469 Q CA . 51890 1 299 . 1 . 1 98 98 GLN CB C 13 29.301 0.000 . 1 . . . . . 469 Q CB . 51890 1 300 . 1 . 1 98 98 GLN N N 15 123.239 0.053 . 1 . . . . . 469 Q N . 51890 1 301 . 1 . 1 99 99 GLU H H 1 8.377 0.004 . 1 . . . . . 470 E HN . 51890 1 302 . 1 . 1 99 99 GLU CA C 13 57.829 0.000 . 1 . . . . . 470 E CA . 51890 1 303 . 1 . 1 99 99 GLU CB C 13 30.333 0.000 . 1 . . . . . 470 E CB . 51890 1 304 . 1 . 1 99 99 GLU N N 15 121.276 0.022 . 1 . . . . . 470 E N . 51890 1 305 . 1 . 1 100 100 GLU H H 1 8.236 0.002 . 1 . . . . . 471 E HN . 51890 1 306 . 1 . 1 100 100 GLU CA C 13 57.684 0.000 . 1 . . . . . 471 E CA . 51890 1 307 . 1 . 1 100 100 GLU CB C 13 30.053 0.000 . 1 . . . . . 471 E CB . 51890 1 308 . 1 . 1 100 100 GLU N N 15 120.766 0.006 . 1 . . . . . 471 E N . 51890 1 309 . 1 . 1 101 101 LEU H H 1 8.135 0.004 . 1 . . . . . 472 L HN . 51890 1 310 . 1 . 1 101 101 LEU CA C 13 56.364 0.000 . 1 . . . . . 472 L CA . 51890 1 311 . 1 . 1 101 101 LEU CB C 13 42.272 0.000 . 1 . . . . . 472 L CB . 51890 1 312 . 1 . 1 101 101 LEU N N 15 122.072 0.003 . 1 . . . . . 472 L N . 51890 1 313 . 1 . 1 102 102 ASP H H 1 8.354 0.000 . 1 . . . . . 473 D HN . 51890 1 314 . 1 . 1 102 102 ASP CA C 13 55.549 0.000 . 1 . . . . . 473 D CA . 51890 1 315 . 1 . 1 102 102 ASP CB C 13 40.966 0.000 . 1 . . . . . 473 D CB . 51890 1 316 . 1 . 1 102 102 ASP N N 15 120.118 0.003 . 1 . . . . . 473 D N . 51890 1 317 . 1 . 1 103 103 ARG H H 1 8.027 0.003 . 1 . . . . . 474 R HN . 51890 1 318 . 1 . 1 103 103 ARG CA C 13 57.265 0.000 . 1 . . . . . 474 R CA . 51890 1 319 . 1 . 1 103 103 ARG CB C 13 30.642 0.000 . 1 . . . . . 474 R CB . 51890 1 320 . 1 . 1 103 103 ARG N N 15 120.082 0.007 . 1 . . . . . 474 R N . 51890 1 321 . 1 . 1 104 104 MET H H 1 8.163 0.003 . 1 . . . . . 475 M HN . 51890 1 322 . 1 . 1 104 104 MET CA C 13 56.165 0.000 . 1 . . . . . 475 M CA . 51890 1 323 . 1 . 1 104 104 MET CB C 13 32.799 0.000 . 1 . . . . . 475 M CB . 51890 1 324 . 1 . 1 104 104 MET N N 15 118.837 0.052 . 1 . . . . . 475 M N . 51890 1 325 . 1 . 1 105 105 THR H H 1 7.997 0.001 . 1 . . . . . 476 T HN . 51890 1 326 . 1 . 1 105 105 THR CA C 13 62.330 0.000 . 1 . . . . . 476 T CA . 51890 1 327 . 1 . 1 105 105 THR CB C 13 69.827 0.000 . 1 . . . . . 476 T CB . 51890 1 328 . 1 . 1 105 105 THR N N 15 114.253 0.004 . 1 . . . . . 476 T N . 51890 1 329 . 1 . 1 106 106 ARG H H 1 8.130 0.003 . 1 . . . . . 477 R HN . 51890 1 330 . 1 . 1 106 106 ARG CA C 13 56.078 0.000 . 1 . . . . . 477 R CA . 51890 1 331 . 1 . 1 106 106 ARG CB C 13 31.078 0.000 . 1 . . . . . 477 R CB . 51890 1 332 . 1 . 1 106 106 ARG N N 15 123.597 0.004 . 1 . . . . . 477 R N . 51890 1 333 . 1 . 1 107 107 LYS H H 1 8.445 0.001 . 1 . . . . . 478 K HN . 51890 1 334 . 1 . 1 107 107 LYS CA C 13 54.479 0.000 . 1 . . . . . 478 K CA . 51890 1 335 . 1 . 1 107 107 LYS CB C 13 32.441 0.000 . 1 . . . . . 478 K CB . 51890 1 336 . 1 . 1 107 107 LYS N N 15 124.602 0.002 . 1 . . . . . 478 K N . 51890 1 337 . 1 . 1 109 109 ASP H H 1 8.448 0.003 . 1 . . . . . 480 D HN . 51890 1 338 . 1 . 1 109 109 ASP CA C 13 54.783 0.000 . 1 . . . . . 480 D CA . 51890 1 339 . 1 . 1 109 109 ASP CB C 13 41.040 0.000 . 1 . . . . . 480 D CB . 51890 1 340 . 1 . 1 109 109 ASP N N 15 120.341 0.041 . 1 . . . . . 480 D N . 51890 1 341 . 1 . 1 110 110 SER H H 1 8.185 0.001 . 1 . . . . . 481 S HN . 51890 1 342 . 1 . 1 110 110 SER CA C 13 58.653 0.000 . 1 . . . . . 481 S CA . 51890 1 343 . 1 . 1 110 110 SER CB C 13 63.845 0.000 . 1 . . . . . 481 S CB . 51890 1 344 . 1 . 1 110 110 SER N N 15 115.522 0.001 . 1 . . . . . 481 S N . 51890 1 345 . 1 . 1 111 111 MET H H 1 8.369 0.006 . 1 . . . . . 482 M HN . 51890 1 346 . 1 . 1 111 111 MET CA C 13 55.824 0.000 . 1 . . . . . 482 M CA . 51890 1 347 . 1 . 1 111 111 MET CB C 13 33.047 0.000 . 1 . . . . . 482 M CB . 51890 1 348 . 1 . 1 111 111 MET N N 15 122.013 0.004 . 1 . . . . . 482 M N . 51890 1 349 . 1 . 1 112 112 VAL H H 1 8.096 0.004 . 1 . . . . . 483 V HN . 51890 1 350 . 1 . 1 112 112 VAL CA C 13 62.592 0.000 . 1 . . . . . 483 V CA . 51890 1 351 . 1 . 1 112 112 VAL CB C 13 32.793 0.000 . 1 . . . . . 483 V CB . 51890 1 352 . 1 . 1 112 112 VAL N N 15 121.323 0.066 . 1 . . . . . 483 V N . 51890 1 353 . 1 . 1 113 113 THR H H 1 8.248 0.002 . 1 . . . . . 484 T HN . 51890 1 354 . 1 . 1 113 113 THR CA C 13 61.658 0.000 . 1 . . . . . 484 T CA . 51890 1 355 . 1 . 1 113 113 THR CB C 13 69.958 0.000 . 1 . . . . . 484 T CB . 51890 1 356 . 1 . 1 113 113 THR N N 15 117.882 0.017 . 1 . . . . . 484 T N . 51890 1 357 . 1 . 1 114 114 ASN H H 1 8.483 0.002 . 1 . . . . . 485 N HN . 51890 1 358 . 1 . 1 114 114 ASN CA C 13 53.397 0.000 . 1 . . . . . 485 N CA . 51890 1 359 . 1 . 1 114 114 ASN CB C 13 39.156 0.000 . 1 . . . . . 485 N CB . 51890 1 360 . 1 . 1 114 114 ASN N N 15 121.462 0.002 . 1 . . . . . 485 N N . 51890 1 361 . 1 . 1 115 115 SER H H 1 8.386 0.002 . 1 . . . . . 486 S HN . 51890 1 362 . 1 . 1 115 115 SER CA C 13 58.400 0.000 . 1 . . . . . 486 S CA . 51890 1 363 . 1 . 1 115 115 SER CB C 13 63.838 0.000 . 1 . . . . . 486 S CB . 51890 1 364 . 1 . 1 115 115 SER N N 15 116.551 0.012 . 1 . . . . . 486 S N . 51890 1 365 . 1 . 1 116 116 SER H H 1 8.452 0.001 . 1 . . . . . 487 S HN . 51890 1 366 . 1 . 1 116 116 SER CA C 13 58.675 0.000 . 1 . . . . . 487 S CA . 51890 1 367 . 1 . 1 116 116 SER CB C 13 63.942 0.000 . 1 . . . . . 487 S CB . 51890 1 368 . 1 . 1 116 116 SER N N 15 118.037 0.032 . 1 . . . . . 487 S N . 51890 1 369 . 1 . 1 117 117 THR H H 1 8.216 0.002 . 1 . . . . . 488 T HN . 51890 1 370 . 1 . 1 117 117 THR CA C 13 62.104 0.000 . 1 . . . . . 488 T CA . 51890 1 371 . 1 . 1 117 117 THR CB C 13 69.658 0.000 . 1 . . . . . 488 T CB . 51890 1 372 . 1 . 1 117 117 THR N N 15 115.456 0.020 . 1 . . . . . 488 T N . 51890 1 373 . 1 . 1 118 118 GLU H H 1 8.360 0.001 . 1 . . . . . 489 E HN . 51890 1 374 . 1 . 1 118 118 GLU CA C 13 57.097 0.000 . 1 . . . . . 489 E CA . 51890 1 375 . 1 . 1 118 118 GLU CB C 13 30.351 0.000 . 1 . . . . . 489 E CB . 51890 1 376 . 1 . 1 118 118 GLU N N 15 122.613 0.064 . 1 . . . . . 489 E N . 51890 1 377 . 1 . 1 119 119 ASN H H 1 8.403 0.005 . 1 . . . . . 490 N HN . 51890 1 378 . 1 . 1 119 119 ASN CA C 13 53.652 0.000 . 1 . . . . . 490 N CA . 51890 1 379 . 1 . 1 119 119 ASN CB C 13 39.215 0.000 . 1 . . . . . 490 N CB . 51890 1 380 . 1 . 1 119 119 ASN N N 15 119.237 0.004 . 1 . . . . . 490 N N . 51890 1 381 . 1 . 1 120 120 GLU H H 1 8.381 0.001 . 1 . . . . . 491 E HN . 51890 1 382 . 1 . 1 120 120 GLU CA C 13 56.883 0.000 . 1 . . . . . 491 E CA . 51890 1 383 . 1 . 1 120 120 GLU CB C 13 30.348 0.000 . 1 . . . . . 491 E CB . 51890 1 384 . 1 . 1 120 120 GLU N N 15 121.597 0.047 . 1 . . . . . 491 E N . 51890 1 385 . 1 . 1 121 121 ALA H H 1 8.362 0.002 . 1 . . . . . 492 A HN . 51890 1 386 . 1 . 1 121 121 ALA CA C 13 53.027 0.000 . 1 . . . . . 492 A CA . 51890 1 387 . 1 . 1 121 121 ALA CB C 13 19.183 0.000 . 1 . . . . . 492 A CB . 51890 1 388 . 1 . 1 121 121 ALA N N 15 124.837 0.010 . 1 . . . . . 492 A N . 51890 1 389 . 1 . 1 122 122 GLY H H 1 8.459 0.002 . 1 . . . . . 493 G HN . 51890 1 390 . 1 . 1 122 122 GLY CA C 13 45.446 0.000 . 1 . . . . . 493 G CA . 51890 1 391 . 1 . 1 122 122 GLY N N 15 108.151 0.011 . 1 . . . . . 493 G N . 51890 1 stop_ save_