data_15192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15192 _Entry.Title ; NMR Solution Structure, Stability, and Interaction of the Recombinant Bovine Fibrinogen alphaC-Domain Fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-20 _Entry.Accession_date 2007-03-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Robert Burton . A. . 15192 2 Galina Tsurupa . . . 15192 3 Hantgan Roy . . . 15192 4 Tjandra Nico . . . 15192 5 Medved Leonid . . . 15192 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15192 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 15192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 15192 '15N chemical shifts' 74 15192 '1H chemical shifts' 181 15192 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 3 . . 2010-05-26 2007-03-20 update BMRB 'update entity name' 15192 2 . . 2008-07-17 2007-03-20 update BMRB 'complete entry citation' 15192 1 . . 2007-09-12 2007-03-20 original author 'original release' 15192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BAF . 15192 PDB 2JOR 'BMRB Entry Tracking System' 15192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17590019 _Citation.Full_citation . _Citation.Title ; NMR solution structure, stability, and interaction of the recombinant bovine fibrinogen alphaC-domain fragment. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 46 _Citation.Journal_issue 29 _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 8550 _Citation.Page_last 8560 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Robert Burton . A. . 15192 1 2 Galina Tsurupa . . . 15192 1 3 Roy Hantgan . R. . 15192 1 4 Nico Tjandra . . . 15192 1 5 Leonid Medved . . . 15192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15192 _Assembly.ID 1 _Assembly.Name 'alphaC-Domain Fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $entity_1 A . yes native no no . . . 15192 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'subunit 1' 1 CYS 19 19 SG . 1 'subunit 1' 1 CYS 49 49 SG 1 'subunit 1' 423 423 SG 1 'subunit 1' 453 453 SG 15192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'subunit 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIDNEKVTSGHTTTTRRSCS KVITKTVTNADGRTETTKEV VKSEDGSDCGDADFDWHHTF PSRGNLDDFFHRDKDDFFT ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8975.755 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2BAF . "Bovine Fibrinogen Alpha-C Domain" . . . . . 100.00 166 98.73 100.00 6.93e-48 . . . . 15192 1 2 no PDB 2JOR . "Nmr Solution Structure, Stability, And Interaction Of The Recombinant Bovine Fibrinogen Alphac-Domain Fragment" . . . . . 100.00 79 100.00 100.00 8.86e-48 . . . . 15192 1 3 no GB AAC67562 . "fibrinogen A-alpha chain [Bos taurus]" . . . . . 100.00 391 98.73 100.00 1.71e-46 . . . . 15192 1 4 no GB AAI02565 . "Fibrinogen alpha chain [Bos taurus]" . . . . . 100.00 615 98.73 100.00 3.81e-45 . . . . 15192 1 5 no GB AAI42073 . "Fibrinogen alpha chain [Bos taurus]" . . . . . 100.00 615 98.73 100.00 3.92e-45 . . . . 15192 1 6 no REF NP_001028798 . "fibrinogen alpha chain precursor [Bos taurus]" . . . . . 100.00 615 98.73 100.00 3.81e-45 . . . . 15192 1 7 no REF XP_005217494 . "PREDICTED: fibrinogen alpha chain isoform X1 [Bos taurus]" . . . . . 100.00 837 98.73 100.00 1.65e-44 . . . . 15192 1 8 no SP P02672 . "RecName: Full=Fibrinogen alpha chain; Contains: RecName: Full=Fibrinopeptide A; Contains: RecName: Full=Fibrinogen alpha chain;" . . . . . 100.00 615 98.73 100.00 3.81e-45 . . . . 15192 1 9 no TPG DAA20930 . "TPA: fibrinogen, alpha polypeptide precursor [Bos taurus]" . . . . . 100.00 615 98.73 100.00 3.92e-45 . . . . 15192 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 1 405 MET . 15192 1 2 406 ILE . 15192 1 3 407 ASP . 15192 1 4 408 ASN . 15192 1 5 409 GLU . 15192 1 6 410 LYS . 15192 1 7 411 VAL . 15192 1 8 412 THR . 15192 1 9 413 SER . 15192 1 10 414 GLY . 15192 1 11 415 HIS . 15192 1 12 416 THR . 15192 1 13 417 THR . 15192 1 14 418 THR . 15192 1 15 419 THR . 15192 1 16 420 ARG . 15192 1 17 421 ARG . 15192 1 18 422 SER . 15192 1 19 423 CYS . 15192 1 20 424 SER . 15192 1 21 425 LYS . 15192 1 22 426 VAL . 15192 1 23 427 ILE . 15192 1 24 428 THR . 15192 1 25 429 LYS . 15192 1 26 430 THR . 15192 1 27 431 VAL . 15192 1 28 432 THR . 15192 1 29 433 ASN . 15192 1 30 434 ALA . 15192 1 31 435 ASP . 15192 1 32 436 GLY . 15192 1 33 437 ARG . 15192 1 34 438 THR . 15192 1 35 439 GLU . 15192 1 36 440 THR . 15192 1 37 441 THR . 15192 1 38 442 LYS . 15192 1 39 443 GLU . 15192 1 40 444 VAL . 15192 1 41 445 VAL . 15192 1 42 446 LYS . 15192 1 43 447 SER . 15192 1 44 448 GLU . 15192 1 45 449 ASP . 15192 1 46 450 GLY . 15192 1 47 451 SER . 15192 1 48 452 ASP . 15192 1 49 453 CYS . 15192 1 50 454 GLY . 15192 1 51 455 ASP . 15192 1 52 456 ALA . 15192 1 53 457 ASP . 15192 1 54 458 PHE . 15192 1 55 459 ASP . 15192 1 56 460 TRP . 15192 1 57 461 HIS . 15192 1 58 462 HIS . 15192 1 59 463 THR . 15192 1 60 464 PHE . 15192 1 61 465 PRO . 15192 1 62 466 SER . 15192 1 63 467 ARG . 15192 1 64 468 GLY . 15192 1 65 469 ASN . 15192 1 66 470 LEU . 15192 1 67 471 ASP . 15192 1 68 472 ASP . 15192 1 69 473 PHE . 15192 1 70 474 PHE . 15192 1 71 475 HIS . 15192 1 72 476 ARG . 15192 1 73 477 ASP . 15192 1 74 478 LYS . 15192 1 75 479 ASP . 15192 1 76 480 ASP . 15192 1 77 481 PHE . 15192 1 78 482 PHE . 15192 1 79 483 THR . 15192 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 . MET 1 1 15192 1 . ILE 2 2 15192 1 . ASP 3 3 15192 1 . ASN 4 4 15192 1 . GLU 5 5 15192 1 . LYS 6 6 15192 1 . VAL 7 7 15192 1 . THR 8 8 15192 1 . SER 9 9 15192 1 . GLY 10 10 15192 1 . HIS 11 11 15192 1 . THR 12 12 15192 1 . THR 13 13 15192 1 . THR 14 14 15192 1 . THR 15 15 15192 1 . ARG 16 16 15192 1 . ARG 17 17 15192 1 . SER 18 18 15192 1 . CYS 19 19 15192 1 . SER 20 20 15192 1 . LYS 21 21 15192 1 . VAL 22 22 15192 1 . ILE 23 23 15192 1 . THR 24 24 15192 1 . LYS 25 25 15192 1 . THR 26 26 15192 1 . VAL 27 27 15192 1 . THR 28 28 15192 1 . ASN 29 29 15192 1 . ALA 30 30 15192 1 . ASP 31 31 15192 1 . GLY 32 32 15192 1 . ARG 33 33 15192 1 . THR 34 34 15192 1 . GLU 35 35 15192 1 . THR 36 36 15192 1 . THR 37 37 15192 1 . LYS 38 38 15192 1 . GLU 39 39 15192 1 . VAL 40 40 15192 1 . VAL 41 41 15192 1 . LYS 42 42 15192 1 . SER 43 43 15192 1 . GLU 44 44 15192 1 . ASP 45 45 15192 1 . GLY 46 46 15192 1 . SER 47 47 15192 1 . ASP 48 48 15192 1 . CYS 49 49 15192 1 . GLY 50 50 15192 1 . ASP 51 51 15192 1 . ALA 52 52 15192 1 . ASP 53 53 15192 1 . PHE 54 54 15192 1 . ASP 55 55 15192 1 . TRP 56 56 15192 1 . HIS 57 57 15192 1 . HIS 58 58 15192 1 . THR 59 59 15192 1 . PHE 60 60 15192 1 . PRO 61 61 15192 1 . SER 62 62 15192 1 . ARG 63 63 15192 1 . GLY 64 64 15192 1 . ASN 65 65 15192 1 . LEU 66 66 15192 1 . ASP 67 67 15192 1 . ASP 68 68 15192 1 . PHE 69 69 15192 1 . PHE 70 70 15192 1 . HIS 71 71 15192 1 . ARG 72 72 15192 1 . ASP 73 73 15192 1 . LYS 74 74 15192 1 . ASP 75 75 15192 1 . ASP 76 76 15192 1 . PHE 77 77 15192 1 . PHE 78 78 15192 1 . THR 79 79 15192 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15192 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9913 organism . 'Bos taurus' . . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 15192 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15192 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'B834(DE3) pLysS' . . . . . . 15192 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15192 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 15192 1 2 KPO4 'natural abundance' . . . . . . 10 . . mM . . . . 15192 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 15192 1 4 D20 'natural abundance' . . . . . . 10 . . % . . . . 15192 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 15192 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 15192 1 pH 6.0 . pH 15192 1 pressure 1 . atm 15192 1 temperature 282 . K 15192 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15192 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15192 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15192 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15192 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 15192 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15192 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15192 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15192 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15192 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15192 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15192 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15192 1 2 '3D HNCACB' . . . 15192 1 3 '3D CBCA(CO)NH' . . . 15192 1 5 '3D C(CO)NH' . . . 15192 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 MET HA H 1 4.945 0.003 . 1 . . . . 405 M HA . 15192 1 2 . 1 1 1 1 MET CA C 13 55.881 0.000 . 1 . . . . 405 M CA . 15192 1 3 . 1 1 1 1 MET CB C 13 33.352 0.000 . 1 . . . . 405 M CB . 15192 1 4 . 1 1 2 2 ILE H H 1 8.234 0.009 . 1 . . . . 406 I HN . 15192 1 5 . 1 1 2 2 ILE HA H 1 4.185 0.008 . 1 . . . . 406 I HA . 15192 1 6 . 1 1 2 2 ILE HB H 1 1.763 0.000 . 1 . . . . 408 I HB . 15192 1 7 . 1 1 2 2 ILE CA C 13 60.800 0.134 . 1 . . . . 406 I CA . 15192 1 8 . 1 1 2 2 ILE CB C 13 38.511 0.115 . 1 . . . . 406 I CB . 15192 1 9 . 1 1 2 2 ILE N N 15 120.860 0.021 . 1 . . . . 406 I N . 15192 1 10 . 1 1 3 3 ASP H H 1 8.581 0.006 . 1 . . . . 407 D HN . 15192 1 11 . 1 1 3 3 ASP HA H 1 4.572 0.004 . 1 . . . . 407 D HA . 15192 1 12 . 1 1 3 3 ASP HB2 H 1 2.561 0.021 . 2 . . . . 407 D HB1 . 15192 1 13 . 1 1 3 3 ASP HB3 H 1 2.693 0.016 . 2 . . . . 407 D HB2 . 15192 1 14 . 1 1 3 3 ASP CA C 13 54.026 0.076 . 1 . . . . 407 D CA . 15192 1 15 . 1 1 3 3 ASP CB C 13 40.817 0.022 . 1 . . . . 407 D CB . 15192 1 16 . 1 1 3 3 ASP N N 15 124.537 0.014 . 1 . . . . 407 D N . 15192 1 17 . 1 1 4 4 ASN HB2 H 1 2.756 0.008 . 2 . . . . 408 N HB . 15192 1 18 . 1 1 4 4 ASN HB3 H 1 2.756 0.008 . 2 . . . . 408 N HB . 15192 1 19 . 1 1 4 4 ASN H H 1 8.562 0.005 . 1 . . . . 408 N HN . 15192 1 20 . 1 1 4 4 ASN HA H 1 4.611 0.021 . 1 . . . . 408 N HA . 15192 1 21 . 1 1 4 4 ASN CA C 13 53.354 0.053 . 1 . . . . 408 N CA . 15192 1 22 . 1 1 4 4 ASN CB C 13 38.534 0.004 . 1 . . . . 408 N CB . 15192 1 23 . 1 1 4 4 ASN N N 15 119.475 0.021 . 1 . . . . 408 N N . 15192 1 24 . 1 1 5 5 GLU H H 1 8.461 0.005 . 1 . . . . 409 E HN . 15192 1 25 . 1 1 5 5 GLU HA H 1 4.181 0.000 . 1 . . . . 409 E HA . 15192 1 26 . 1 1 5 5 GLU HB2 H 1 1.986 0.011 . 2 . . . . 409 E HB . 15192 1 27 . 1 1 5 5 GLU HB3 H 1 1.986 0.011 . 2 . . . . 409 E HB . 15192 1 28 . 1 1 5 5 GLU CA C 13 56.668 0.000 . 1 . . . . 409 E CA . 15192 1 29 . 1 1 5 5 GLU CB C 13 29.764 0.068 . 1 . . . . 409 E CB . 15192 1 30 . 1 1 5 5 GLU N N 15 120.293 0.017 . 1 . . . . 409 E N . 15192 1 31 . 1 1 6 6 LYS H H 1 8.271 0.016 . 1 . . . . 410 K HN . 15192 1 32 . 1 1 6 6 LYS HA H 1 4.279 0.007 . 1 . . . . 410 K HA . 15192 1 33 . 1 1 6 6 LYS HB2 H 1 1.770 0.020 . 2 . . . . 410 K HB . 15192 1 34 . 1 1 6 6 LYS HB3 H 1 1.770 0.020 . 2 . . . . 410 K HB . 15192 1 35 . 1 1 6 6 LYS CA C 13 56.186 0.052 . 1 . . . . 410 K CA . 15192 1 36 . 1 1 6 6 LYS CB C 13 32.505 0.061 . 1 . . . . 410 K CB . 15192 1 37 . 1 1 6 6 LYS N N 15 121.478 0.041 . 1 . . . . 410 K N . 15192 1 38 . 1 1 7 7 VAL H H 1 8.236 0.005 . 1 . . . . 411 V HN . 15192 1 39 . 1 1 7 7 VAL HA H 1 4.150 0.023 . 1 . . . . 411 V HA . 15192 1 40 . 1 1 7 7 VAL HB H 1 2.092 0.091 . 1 . . . . 411 V HB . 15192 1 41 . 1 1 7 7 VAL HG11 H 1 0.934 0.000 . 1 . . . . 411 V HG1 . 15192 1 42 . 1 1 7 7 VAL HG12 H 1 0.934 0.000 . 1 . . . . 411 V HG1 . 15192 1 43 . 1 1 7 7 VAL HG13 H 1 0.934 0.000 . 1 . . . . 411 V HG1 . 15192 1 44 . 1 1 7 7 VAL HG21 H 1 0.934 0.000 . 1 . . . . 411 V HG2 . 15192 1 45 . 1 1 7 7 VAL HG22 H 1 0.934 0.000 . 1 . . . . 411 V HG2 . 15192 1 46 . 1 1 7 7 VAL HG23 H 1 0.934 0.000 . 1 . . . . 411 V HG2 . 15192 1 47 . 1 1 7 7 VAL CA C 13 62.207 0.018 . 1 . . . . 411 V CA . 15192 1 48 . 1 1 7 7 VAL CB C 13 32.447 0.029 . 1 . . . . 411 V CB . 15192 1 49 . 1 1 7 7 VAL N N 15 121.345 0.021 . 1 . . . . 411 V N . 15192 1 50 . 1 1 8 8 THR H H 1 8.395 0.009 . 1 . . . . 412 T HN . 15192 1 51 . 1 1 8 8 THR HA H 1 4.373 0.000 . 1 . . . . 412 T HA . 15192 1 52 . 1 1 8 8 THR HB H 1 4.219 0.000 . 1 . . . . 412 T HB . 15192 1 53 . 1 1 8 8 THR CA C 13 61.457 0.024 . 1 . . . . 412 T CA . 15192 1 54 . 1 1 8 8 THR CB C 13 69.562 0.061 . 1 . . . . 412 T CB . 15192 1 55 . 1 1 8 8 THR N N 15 117.638 0.020 . 1 . . . . 412 T N . 15192 1 56 . 1 1 9 9 SER H H 1 8.414 0.005 . 1 . . . . 413 S HN . 15192 1 57 . 1 1 9 9 SER HA H 1 4.426 0.007 . 1 . . . . 413 S HA . 15192 1 58 . 1 1 9 9 SER HB2 H 1 3.840 0.000 . 2 . . . . 413 S HB . 15192 1 59 . 1 1 9 9 SER HB3 H 1 3.840 0.000 . 2 . . . . 413 S HB . 15192 1 60 . 1 1 9 9 SER CA C 13 58.232 0.053 . 1 . . . . 413 S CA . 15192 1 61 . 1 1 9 9 SER CB C 13 63.483 0.045 . 1 . . . . 413 S CB . 15192 1 62 . 1 1 9 9 SER N N 15 117.795 0.020 . 1 . . . . 413 S N . 15192 1 63 . 1 1 10 10 GLY H H 1 8.502 0.005 . 1 . . . . 414 G HN . 15192 1 64 . 1 1 10 10 GLY HA2 H 1 3.916 0.006 . 1 . . . . 414 G HA# . 15192 1 65 . 1 1 10 10 GLY HA3 H 1 3.916 0.006 . 1 . . . . 414 G HA# . 15192 1 66 . 1 1 10 10 GLY CA C 13 45.012 0.095 . 1 . . . . 414 G CA . 15192 1 67 . 1 1 10 10 GLY N N 15 110.198 0.028 . 1 . . . . 414 G N . 15192 1 68 . 1 1 11 11 HIS H H 1 8.365 0.007 . 1 . . . . 415 H HN . 15192 1 69 . 1 1 11 11 HIS HA H 1 4.748 0.000 . 1 . . . . 415 H HA . 15192 1 70 . 1 1 11 11 HIS HB2 H 1 3.136 0.000 . 2 . . . . 415 H HB . 15192 1 71 . 1 1 11 11 HIS HB3 H 1 3.136 0.000 . 2 . . . . 415 H HB . 15192 1 72 . 1 1 11 11 HIS CA C 13 55.401 0.113 . 1 . . . . 415 H CA . 15192 1 73 . 1 1 11 11 HIS CB C 13 29.609 0.110 . 1 . . . . 415 H CB . 15192 1 74 . 1 1 11 11 HIS N N 15 118.264 0.008 . 1 . . . . 415 H N . 15192 1 75 . 1 1 12 12 THR H H 1 8.368 0.007 . 1 . . . . 416 T HN . 15192 1 76 . 1 1 12 12 THR HA H 1 4.417 0.000 . 1 . . . . 416 T HA . 15192 1 77 . 1 1 12 12 THR HB H 1 4.190 0.000 . 1 . . . . 416 T HB . 15192 1 78 . 1 1 12 12 THR CA C 13 61.640 0.076 . 1 . . . . 416 T CA . 15192 1 79 . 1 1 12 12 THR CB C 13 69.590 0.044 . 1 . . . . 416 T CB . 15192 1 80 . 1 1 12 12 THR N N 15 115.786 0.011 . 1 . . . . 416 T N . 15192 1 81 . 1 1 13 13 THR H H 1 8.441 0.006 . 1 . . . . 417 T HN . 15192 1 82 . 1 1 13 13 THR HA H 1 4.443 0.000 . 1 . . . . 417 T HA . 15192 1 83 . 1 1 13 13 THR HB H 1 4.222 0.000 . 1 . . . . 417 T HB . 15192 1 84 . 1 1 13 13 THR CA C 13 61.623 0.079 . 1 . . . . 417 T CA . 15192 1 85 . 1 1 13 13 THR CB C 13 69.560 0.079 . 1 . . . . 417 T CB . 15192 1 86 . 1 1 13 13 THR N N 15 116.596 0.012 . 1 . . . . 417 T N . 15192 1 87 . 1 1 14 14 THR H H 1 8.371 0.008 . 1 . . . . 418 T HN . 15192 1 88 . 1 1 14 14 THR HA H 1 4.421 0.000 . 1 . . . . 418 T HA . 15192 1 89 . 1 1 14 14 THR HB H 1 4.190 0.000 . 1 . . . . 418 T HB . 15192 1 90 . 1 1 14 14 THR CA C 13 61.550 0.123 . 1 . . . . 418 T CA . 15192 1 91 . 1 1 14 14 THR CB C 13 69.562 0.050 . 1 . . . . 418 T CB . 15192 1 92 . 1 1 14 14 THR N N 15 116.644 0.016 . 1 . . . . 418 T N . 15192 1 93 . 1 1 15 15 THR H H 1 8.310 0.012 . 1 . . . . 419 T HN . 15192 1 94 . 1 1 15 15 THR CA C 13 60.868 0.717 . 1 . . . . 419 T CA . 15192 1 95 . 1 1 15 15 THR CB C 13 70.190 0.743 . 1 . . . . 419 T CB . 15192 1 96 . 1 1 15 15 THR N N 15 117.203 0.014 . 1 . . . . 419 T N . 15192 1 97 . 1 1 16 16 ARG H H 1 8.471 0.016 . 1 . . . . 420 R HN . 15192 1 98 . 1 1 16 16 ARG CA C 13 54.758 0.039 . 1 . . . . 420 R CA . 15192 1 99 . 1 1 16 16 ARG CB C 13 34.511 0.024 . 1 . . . . 420 R CB . 15192 1 100 . 1 1 16 16 ARG N N 15 121.510 0.041 . 1 . . . . 420 R N . 15192 1 101 . 1 1 17 17 ARG H H 1 8.774 0.012 . 1 . . . . 421 R HN . 15192 1 102 . 1 1 17 17 ARG HA H 1 4.353 0.000 . 1 . . . . 421 R HA . 15192 1 103 . 1 1 17 17 ARG CA C 13 55.271 0.443 . 1 . . . . 421 R CA . 15192 1 104 . 1 1 17 17 ARG CB C 13 31.722 0.685 . 1 . . . . 421 R CB . 15192 1 105 . 1 1 17 17 ARG N N 15 122.840 0.031 . 1 . . . . 421 R N . 15192 1 106 . 1 1 18 18 SER H H 1 8.470 0.005 . 1 . . . . 422 S HN . 15192 1 107 . 1 1 18 18 SER CA C 13 57.608 0.172 . 1 . . . . 422 S CA . 15192 1 108 . 1 1 18 18 SER CB C 13 63.890 0.006 . 1 . . . . 422 S CB . 15192 1 109 . 1 1 18 18 SER N N 15 116.363 0.046 . 1 . . . . 422 S N . 15192 1 110 . 1 1 19 19 CYS H H 1 8.705 0.006 . 1 . . . . 423 C HN . 15192 1 111 . 1 1 19 19 CYS CA C 13 55.119 0.000 . 1 . . . . 423 C CA . 15192 1 112 . 1 1 19 19 CYS CB C 13 42.245 0.000 . 1 . . . . 423 C CB . 15192 1 113 . 1 1 19 19 CYS N N 15 119.901 0.007 . 1 . . . . 423 C N . 15192 1 114 . 1 1 20 20 SER H H 1 8.555 0.010 . 1 . . . . 424 S HN . 15192 1 115 . 1 1 20 20 SER CA C 13 57.674 0.000 . 1 . . . . 424 S CA . 15192 1 116 . 1 1 20 20 SER CB C 13 64.823 0.029 . 1 . . . . 424 S CB . 15192 1 117 . 1 1 20 20 SER N N 15 116.931 0.024 . 1 . . . . 424 S N . 15192 1 118 . 1 1 21 21 LYS H H 1 8.775 0.005 . 1 . . . . 425 K HN . 15192 1 119 . 1 1 21 21 LYS HA H 1 4.111 0.000 . 1 . . . . 425 K HA . 15192 1 120 . 1 1 21 21 LYS HB2 H 1 2.102 0.000 . 2 . . . . 425 K HB . 15192 1 121 . 1 1 21 21 LYS HB3 H 1 2.102 0.000 . 2 . . . . 425 K HB . 15192 1 122 . 1 1 21 21 LYS CA C 13 54.808 0.029 . 1 . . . . 425 K CA . 15192 1 123 . 1 1 21 21 LYS CB C 13 33.841 0.924 . 1 . . . . 425 K CB . 15192 1 124 . 1 1 21 21 LYS N N 15 121.844 0.028 . 1 . . . . 425 K N . 15192 1 125 . 1 1 22 22 VAL H H 1 8.638 0.023 . 1 . . . . 426 V HN . 15192 1 126 . 1 1 22 22 VAL CA C 13 61.606 0.157 . 1 . . . . 426 V CA . 15192 1 127 . 1 1 22 22 VAL CB C 13 32.582 0.259 . 1 . . . . 426 V CB . 15192 1 128 . 1 1 22 22 VAL N N 15 123.384 0.072 . 1 . . . . 426 V N . 15192 1 129 . 1 1 23 23 ILE H H 1 9.126 0.005 . 1 . . . . 427 I HN . 15192 1 130 . 1 1 23 23 ILE CA C 13 59.497 0.000 . 1 . . . . 427 I CA . 15192 1 131 . 1 1 23 23 ILE CB C 13 39.575 0.255 . 1 . . . . 427 I CB . 15192 1 132 . 1 1 23 23 ILE N N 15 126.709 0.023 . 1 . . . . 427 I N . 15192 1 133 . 1 1 24 24 THR H H 1 8.605 0.017 . 1 . . . . 428 T HN . 15192 1 134 . 1 1 24 24 THR CA C 13 61.268 0.022 . 1 . . . . 428 T CA . 15192 1 135 . 1 1 24 24 THR CB C 13 69.645 0.045 . 1 . . . . 428 T CB . 15192 1 136 . 1 1 24 24 THR N N 15 120.178 0.038 . 1 . . . . 428 T N . 15192 1 137 . 1 1 25 25 LYS H H 1 8.885 0.010 . 1 . . . . 429 K HN . 15192 1 138 . 1 1 25 25 LYS HA H 1 4.636 0.000 . 1 . . . . 429 K HA . 15192 1 139 . 1 1 25 25 LYS HB2 H 1 1.674 0.000 . 2 . . . . 429 K HB . 15192 1 140 . 1 1 25 25 LYS HB3 H 1 1.674 0.000 . 2 . . . . 429 K HB . 15192 1 141 . 1 1 25 25 LYS CA C 13 54.901 0.078 . 1 . . . . 429 K CA . 15192 1 142 . 1 1 25 25 LYS CB C 13 34.743 0.103 . 1 . . . . 429 K CB . 15192 1 143 . 1 1 25 25 LYS N N 15 126.239 0.041 . 1 . . . . 429 K N . 15192 1 144 . 1 1 26 26 THR H H 1 8.656 0.008 . 1 . . . . 430 T HN . 15192 1 145 . 1 1 26 26 THR HA H 1 4.929 0.000 . 1 . . . . 430 T HA . 15192 1 146 . 1 1 26 26 THR CA C 13 61.518 0.094 . 1 . . . . 430 T CA . 15192 1 147 . 1 1 26 26 THR CB C 13 70.030 0.038 . 1 . . . . 430 T CB . 15192 1 148 . 1 1 26 26 THR N N 15 119.118 0.031 . 1 . . . . 430 T N . 15192 1 149 . 1 1 27 27 VAL H H 1 8.808 0.005 . 1 . . . . 431 V HN . 15192 1 150 . 1 1 27 27 VAL HA H 1 4.442 0.000 . 1 . . . . 431 V HA . 15192 1 151 . 1 1 27 27 VAL CA C 13 60.278 0.105 . 1 . . . . 431 V CA . 15192 1 152 . 1 1 27 27 VAL CB C 13 34.702 0.002 . 1 . . . . 431 V CB . 15192 1 153 . 1 1 27 27 VAL N N 15 123.821 0.033 . 1 . . . . 431 V N . 15192 1 154 . 1 1 28 28 THR H H 1 8.635 0.011 . 1 . . . . 432 T HN . 15192 1 155 . 1 1 28 28 THR HA H 1 4.691 0.000 . 1 . . . . 432 T HA . 15192 1 156 . 1 1 28 28 THR CA C 13 61.543 0.143 . 1 . . . . 432 T CA . 15192 1 157 . 1 1 28 28 THR CB C 13 69.286 0.084 . 1 . . . . 432 T CB . 15192 1 158 . 1 1 28 28 THR N N 15 120.131 0.016 . 1 . . . . 432 T N . 15192 1 159 . 1 1 29 29 ASN H H 1 8.804 0.010 . 1 . . . . 433 N HN . 15192 1 160 . 1 1 29 29 ASN HA H 1 4.719 0.000 . 1 . . . . 433 N HA . 15192 1 161 . 1 1 29 29 ASN CA C 13 51.913 0.084 . 1 . . . . 433 N CA . 15192 1 162 . 1 1 29 29 ASN CB C 13 39.154 0.084 . 1 . . . . 433 N CB . 15192 1 163 . 1 1 29 29 ASN N N 15 124.867 0.030 . 1 . . . . 433 N N . 15192 1 164 . 1 1 30 30 ALA H H 1 8.720 0.011 . 1 . . . . 434 A HN . 15192 1 165 . 1 1 30 30 ALA HA H 1 4.107 0.000 . 1 . . . . 434 A HA . 15192 1 166 . 1 1 30 30 ALA HB1 H 1 1.407 0.000 . 1 . . . . 434 A HB . 15192 1 167 . 1 1 30 30 ALA HB2 H 1 1.407 0.000 . 1 . . . . 434 A HB . 15192 1 168 . 1 1 30 30 ALA HB3 H 1 1.407 0.000 . 1 . . . . 434 A HB . 15192 1 169 . 1 1 30 30 ALA CA C 13 54.294 0.034 . 1 . . . . 434 A CA . 15192 1 170 . 1 1 30 30 ALA CB C 13 18.227 0.201 . 1 . . . . 434 A CB . 15192 1 171 . 1 1 30 30 ALA N N 15 122.891 0.027 . 1 . . . . 434 A N . 15192 1 172 . 1 1 31 31 ASP H H 1 7.978 0.009 . 1 . . . . 435 D HN . 15192 1 173 . 1 1 31 31 ASP HA H 1 4.551 0.000 . 1 . . . . 435 D HA . 15192 1 174 . 1 1 31 31 ASP HB2 H 1 2.728 0.000 . 2 . . . . 435 D HB . 15192 1 175 . 1 1 31 31 ASP HB3 H 1 2.728 0.000 . 2 . . . . 435 D HB . 15192 1 176 . 1 1 31 31 ASP CA C 13 53.636 0.064 . 1 . . . . 435 D CA . 15192 1 177 . 1 1 31 31 ASP CB C 13 40.394 0.017 . 1 . . . . 435 D CB . 15192 1 178 . 1 1 31 31 ASP N N 15 115.257 0.034 . 1 . . . . 435 D N . 15192 1 179 . 1 1 32 32 GLY H H 1 8.236 0.004 . 1 . . . . 436 G HN . 15192 1 180 . 1 1 32 32 GLY HA2 H 1 4.172 0.000 . 1 . . . . 436 G HA1 . 15192 1 181 . 1 1 32 32 GLY HA3 H 1 3.559 0.000 . 1 . . . . 436 G HA2 . 15192 1 182 . 1 1 32 32 GLY CA C 13 45.012 0.070 . 1 . . . . 436 G CA . 15192 1 183 . 1 1 32 32 GLY N N 15 107.783 0.031 . 1 . . . . 436 G N . 15192 1 184 . 1 1 33 33 ARG H H 1 7.984 0.007 . 1 . . . . 437 R HN . 15192 1 185 . 1 1 33 33 ARG HA H 1 4.463 0.000 . 1 . . . . 437 R HA . 15192 1 186 . 1 1 33 33 ARG HB2 H 1 1.768 0.000 . 2 . . . . 437 R HB . 15192 1 187 . 1 1 33 33 ARG HB3 H 1 1.768 0.000 . 2 . . . . 437 R HB . 15192 1 188 . 1 1 33 33 ARG CA C 13 55.581 0.057 . 1 . . . . 437 R CA . 15192 1 189 . 1 1 33 33 ARG CB C 13 30.763 0.052 . 1 . . . . 437 R CB . 15192 1 190 . 1 1 33 33 ARG N N 15 120.973 0.024 . 1 . . . . 437 R N . 15192 1 191 . 1 1 34 34 THR H H 1 8.639 0.012 . 1 . . . . 438 T HN . 15192 1 192 . 1 1 34 34 THR HA H 1 4.318 0.000 . 1 . . . . 438 T HA . 15192 1 193 . 1 1 34 34 THR CA C 13 61.541 0.216 . 1 . . . . 438 T CA . 15192 1 194 . 1 1 34 34 THR CB C 13 69.806 0.164 . 1 . . . . 438 T CB . 15192 1 195 . 1 1 34 34 THR N N 15 117.617 0.025 . 1 . . . . 438 T N . 15192 1 196 . 1 1 35 35 GLU H H 1 8.562 0.152 . 1 . . . . 439 E HN . 15192 1 197 . 1 1 35 35 GLU CA C 13 55.396 0.272 . 1 . . . . 439 E CA . 15192 1 198 . 1 1 35 35 GLU CB C 13 31.587 0.929 . 1 . . . . 439 E CB . 15192 1 199 . 1 1 35 35 GLU N N 15 124.134 0.038 . 1 . . . . 439 E N . 15192 1 200 . 1 1 36 36 THR H H 1 8.787 0.008 . 1 . . . . 440 T HN . 15192 1 201 . 1 1 36 36 THR CA C 13 61.329 0.000 . 1 . . . . 440 T CA . 15192 1 202 . 1 1 36 36 THR CB C 13 70.284 0.087 . 1 . . . . 440 T CB . 15192 1 203 . 1 1 36 36 THR N N 15 119.267 0.023 . 1 . . . . 440 T N . 15192 1 204 . 1 1 37 37 THR H H 1 9.022 0.031 . 1 . . . . 441 T HN . 15192 1 205 . 1 1 37 37 THR CA C 13 60.734 0.707 . 1 . . . . 441 T CA . 15192 1 206 . 1 1 37 37 THR CB C 13 70.365 0.286 . 1 . . . . 441 T CB . 15192 1 207 . 1 1 37 37 THR N N 15 118.907 0.025 . 1 . . . . 441 T N . 15192 1 208 . 1 1 38 38 LYS H H 1 8.965 0.006 . 1 . . . . 442 K HN . 15192 1 209 . 1 1 38 38 LYS CA C 13 55.024 0.000 . 1 . . . . 442 K CA . 15192 1 210 . 1 1 38 38 LYS CB C 13 32.426 0.000 . 1 . . . . 442 K CB . 15192 1 211 . 1 1 38 38 LYS N N 15 124.587 0.021 . 1 . . . . 442 K N . 15192 1 212 . 1 1 39 39 GLU CA C 13 58.333 0.000 . 1 . . . . 443 E CA . 15192 1 213 . 1 1 40 40 VAL H H 1 8.648 0.000 . 1 . . . . 444 V HN . 15192 1 214 . 1 1 40 40 VAL CA C 13 61.786 0.000 . 1 . . . . 444 V CA . 15192 1 215 . 1 1 40 40 VAL CB C 13 32.093 0.000 . 1 . . . . 444 V CB . 15192 1 216 . 1 1 40 40 VAL N N 15 123.046 0.027 . 1 . . . . 444 V N . 15192 1 217 . 1 1 41 41 VAL H H 1 8.963 0.011 . 1 . . . . 445 V HN . 15192 1 218 . 1 1 41 41 VAL HB H 1 1.958 0.000 . 1 . . . . 445 V HB . 15192 1 219 . 1 1 41 41 VAL CA C 13 60.449 0.000 . 1 . . . . 445 V CA . 15192 1 220 . 1 1 41 41 VAL CB C 13 34.168 0.000 . 1 . . . . 445 V CB . 15192 1 221 . 1 1 41 41 VAL N N 15 125.687 0.046 . 1 . . . . 445 V N . 15192 1 222 . 1 1 42 42 LYS H H 1 8.639 0.013 . 1 . . . . 446 K HN . 15192 1 223 . 1 1 42 42 LYS CA C 13 55.750 0.149 . 1 . . . . 446 K CA . 15192 1 224 . 1 1 42 42 LYS CB C 13 33.255 0.036 . 1 . . . . 446 K CB . 15192 1 225 . 1 1 42 42 LYS N N 15 124.860 0.049 . 1 . . . . 446 K N . 15192 1 226 . 1 1 43 43 SER H H 1 8.544 0.053 . 1 . . . . 447 S HN . 15192 1 227 . 1 1 43 43 SER HA H 1 4.603 0.000 . 1 . . . . 447 S HA . 15192 1 228 . 1 1 43 43 SER CA C 13 57.311 0.047 . 1 . . . . 447 S CA . 15192 1 229 . 1 1 43 43 SER CB C 13 63.798 0.071 . 1 . . . . 447 S CB . 15192 1 230 . 1 1 43 43 SER N N 15 118.006 0.029 . 1 . . . . 447 S N . 15192 1 231 . 1 1 44 44 GLU H H 1 8.957 0.008 . 1 . . . . 448 E HN . 15192 1 232 . 1 1 44 44 GLU HA H 1 4.298 0.000 . 1 . . . . 448 E HA . 15192 1 233 . 1 1 44 44 GLU CA C 13 56.966 0.017 . 1 . . . . 448 E CA . 15192 1 234 . 1 1 44 44 GLU CB C 13 29.700 0.100 . 1 . . . . 448 E CB . 15192 1 235 . 1 1 44 44 GLU N N 15 124.279 0.048 . 1 . . . . 448 E N . 15192 1 236 . 1 1 45 45 ASP H H 1 8.243 0.011 . 1 . . . . 449 D HN . 15192 1 237 . 1 1 45 45 ASP HA H 1 4.613 0.000 . 1 . . . . 449 D HA . 15192 1 238 . 1 1 45 45 ASP CA C 13 53.458 0.133 . 1 . . . . 449 D CA . 15192 1 239 . 1 1 45 45 ASP CB C 13 40.900 0.042 . 1 . . . . 449 D CB . 15192 1 240 . 1 1 45 45 ASP N N 15 118.407 0.041 . 1 . . . . 449 D N . 15192 1 241 . 1 1 46 46 GLY H H 1 8.352 0.006 . 1 . . . . 450 G HN . 15192 1 242 . 1 1 46 46 GLY CA C 13 45.591 0.074 . 1 . . . . 450 G CA . 15192 1 243 . 1 1 46 46 GLY N N 15 109.271 0.019 . 1 . . . . 450 G N . 15192 1 244 . 1 1 47 47 SER H H 1 8.280 0.009 . 1 . . . . 451 S HN . 15192 1 245 . 1 1 47 47 SER CA C 13 58.926 0.143 . 1 . . . . 451 S CA . 15192 1 246 . 1 1 47 47 SER CB C 13 63.475 0.120 . 1 . . . . 451 S CB . 15192 1 247 . 1 1 47 47 SER N N 15 115.671 0.018 . 1 . . . . 451 S N . 15192 1 248 . 1 1 48 48 ASP H H 1 8.448 0.008 . 1 . . . . 452 D HN . 15192 1 249 . 1 1 48 48 ASP HA H 1 4.528 0.000 . 1 . . . . 452 D HA . 15192 1 250 . 1 1 48 48 ASP HB2 H 1 2.523 0.000 . 2 . . . . 452 D HB . 15192 1 251 . 1 1 48 48 ASP HB3 H 1 2.523 0.000 . 2 . . . . 452 D HB . 15192 1 252 . 1 1 48 48 ASP CA C 13 54.120 0.123 . 1 . . . . 452 D CA . 15192 1 253 . 1 1 48 48 ASP CB C 13 40.701 0.193 . 1 . . . . 452 D CB . 15192 1 254 . 1 1 48 48 ASP N N 15 120.893 0.017 . 1 . . . . 452 D N . 15192 1 255 . 1 1 49 49 CYS H H 1 7.991 0.007 . 1 . . . . 453 C HN . 15192 1 256 . 1 1 49 49 CYS CA C 13 56.481 1.289 . 1 . . . . 453 C CA . 15192 1 257 . 1 1 49 49 CYS CB C 13 40.332 0.867 . 1 . . . . 453 C CB . 15192 1 258 . 1 1 49 49 CYS N N 15 120.029 0.029 . 1 . . . . 453 C N . 15192 1 259 . 1 1 50 50 GLY H H 1 8.687 0.007 . 1 . . . . 454 G HN . 15192 1 260 . 1 1 50 50 GLY HA2 H 1 4.203 0.000 . 1 . . . . 454 G HA1 . 15192 1 261 . 1 1 50 50 GLY HA3 H 1 3.946 0.000 . 1 . . . . 454 G HA2 . 15192 1 262 . 1 1 50 50 GLY CA C 13 45.156 0.017 . 1 . . . . 454 G CA . 15192 1 263 . 1 1 50 50 GLY N N 15 109.960 0.021 . 1 . . . . 454 G N . 15192 1 264 . 1 1 51 51 ASP H H 1 8.363 0.008 . 1 . . . . 455 D HN . 15192 1 265 . 1 1 51 51 ASP CA C 13 54.198 0.112 . 1 . . . . 455 D CA . 15192 1 266 . 1 1 51 51 ASP CB C 13 41.038 0.041 . 1 . . . . 455 D CB . 15192 1 267 . 1 1 51 51 ASP N N 15 120.210 0.037 . 1 . . . . 455 D N . 15192 1 268 . 1 1 52 52 ALA H H 1 8.407 0.011 . 1 . . . . 456 A HN . 15192 1 269 . 1 1 52 52 ALA CA C 13 52.630 0.079 . 1 . . . . 456 A CA . 15192 1 270 . 1 1 52 52 ALA CB C 13 18.977 0.028 . 1 . . . . 456 A CB . 15192 1 271 . 1 1 52 52 ALA N N 15 123.461 0.012 . 1 . . . . 456 A N . 15192 1 272 . 1 1 53 53 ASP H H 1 8.265 0.007 . 1 . . . . 457 D HN . 15192 1 273 . 1 1 53 53 ASP CA C 13 54.018 0.048 . 1 . . . . 457 D CA . 15192 1 274 . 1 1 53 53 ASP CB C 13 40.778 0.061 . 1 . . . . 457 D CB . 15192 1 275 . 1 1 53 53 ASP N N 15 118.078 0.019 . 1 . . . . 457 D N . 15192 1 276 . 1 1 54 54 PHE H H 1 8.253 0.009 . 1 . . . . 458 F HN . 15192 1 277 . 1 1 54 54 PHE HA H 1 4.147 0.000 . 1 . . . . 458 F HA . 15192 1 278 . 1 1 54 54 PHE CA C 13 57.648 3.163 . 1 . . . . 458 F CA . 15192 1 279 . 1 1 54 54 PHE CB C 13 39.753 1.134 . 1 . . . . 458 F CB . 15192 1 280 . 1 1 54 54 PHE N N 15 117.913 0.027 . 1 . . . . 458 F N . 15192 1 281 . 1 1 55 55 ASP H H 1 8.510 0.007 . 1 . . . . 459 D HN . 15192 1 282 . 1 1 55 55 ASP CA C 13 53.849 0.131 . 1 . . . . 459 D CA . 15192 1 283 . 1 1 55 55 ASP CB C 13 40.702 0.001 . 1 . . . . 459 D CB . 15192 1 284 . 1 1 55 55 ASP N N 15 124.143 0.038 . 1 . . . . 459 D N . 15192 1 285 . 1 1 56 56 TRP H H 1 8.023 0.008 . 1 . . . . 460 W HN . 15192 1 286 . 1 1 56 56 TRP HA H 1 4.524 0.000 . 1 . . . . 460 W HA . 15192 1 287 . 1 1 56 56 TRP HB2 H 1 3.164 0.000 . 2 . . . . 460 W HB . 15192 1 288 . 1 1 56 56 TRP HB3 H 1 3.164 0.000 . 2 . . . . 460 W HB . 15192 1 289 . 1 1 56 56 TRP CA C 13 56.446 0.933 . 1 . . . . 460 W CA . 15192 1 290 . 1 1 56 56 TRP CB C 13 28.544 0.435 . 1 . . . . 460 W CB . 15192 1 291 . 1 1 56 56 TRP N N 15 121.854 0.040 . 1 . . . . 460 W N . 15192 1 292 . 1 1 57 57 HIS H H 1 8.272 0.010 . 1 . . . . 461 H HN . 15192 1 293 . 1 1 57 57 HIS HA H 1 4.341 0.000 . 1 . . . . 461 H HA . 15192 1 294 . 1 1 57 57 HIS CA C 13 55.680 0.080 . 1 . . . . 461 H CA . 15192 1 295 . 1 1 57 57 HIS CB C 13 30.733 0.011 . 1 . . . . 461 H CB . 15192 1 296 . 1 1 57 57 HIS N N 15 122.303 0.032 . 1 . . . . 461 H N . 15192 1 297 . 1 1 58 58 HIS H H 1 8.572 0.007 . 1 . . . . 462 H HN . 15192 1 298 . 1 1 58 58 HIS HA H 1 4.487 0.000 . 1 . . . . 462 H HA . 15192 1 299 . 1 1 58 58 HIS HB2 H 1 3.102 0.000 . 2 . . . . 462 H HB . 15192 1 300 . 1 1 58 58 HIS HB3 H 1 3.102 0.000 . 2 . . . . 462 H HB . 15192 1 301 . 1 1 58 58 HIS CA C 13 55.683 0.046 . 1 . . . . 462 H CA . 15192 1 302 . 1 1 58 58 HIS CB C 13 30.053 0.734 . 1 . . . . 462 H CB . 15192 1 303 . 1 1 58 58 HIS N N 15 123.102 0.039 . 1 . . . . 462 H N . 15192 1 304 . 1 1 59 59 THR H H 1 8.040 0.007 . 1 . . . . 463 T HN . 15192 1 305 . 1 1 59 59 THR HA H 1 4.255 0.000 . 1 . . . . 463 T HA . 15192 1 306 . 1 1 59 59 THR CA C 13 61.735 0.042 . 1 . . . . 463 T CA . 15192 1 307 . 1 1 59 59 THR CB C 13 69.608 0.056 . 1 . . . . 463 T CB . 15192 1 308 . 1 1 59 59 THR N N 15 114.699 0.019 . 1 . . . . 463 T N . 15192 1 309 . 1 1 60 60 PHE H H 1 8.385 0.007 . 1 . . . . 464 F HN . 15192 1 310 . 1 1 60 60 PHE CA C 13 55.240 0.000 . 1 . . . . 464 F CA . 15192 1 311 . 1 1 60 60 PHE CB C 13 38.845 0.000 . 1 . . . . 464 F CB . 15192 1 312 . 1 1 60 60 PHE N N 15 122.533 0.031 . 1 . . . . 464 F N . 15192 1 313 . 1 1 61 61 PRO CA C 13 63.042 0.000 . 1 . . . . 465 P CA . 15192 1 314 . 1 1 61 61 PRO CB C 13 31.754 0.000 . 1 . . . . 465 P CB . 15192 1 315 . 1 1 62 62 SER H H 1 8.487 0.007 . 1 . . . . 466 S HN . 15192 1 316 . 1 1 62 62 SER HA H 1 4.399 0.000 . 1 . . . . 466 S HA . 15192 1 317 . 1 1 62 62 SER HB2 H 1 3.831 0.000 . 2 . . . . 466 S HB . 15192 1 318 . 1 1 62 62 SER HB3 H 1 3.831 0.000 . 2 . . . . 466 S HB . 15192 1 319 . 1 1 62 62 SER CA C 13 58.177 0.056 . 1 . . . . 466 S CA . 15192 1 320 . 1 1 62 62 SER CB C 13 63.496 0.001 . 1 . . . . 466 S CB . 15192 1 321 . 1 1 62 62 SER N N 15 115.652 0.021 . 1 . . . . 466 S N . 15192 1 322 . 1 1 63 63 ARG H H 1 8.528 0.007 . 1 . . . . 467 R HN . 15192 1 323 . 1 1 63 63 ARG HA H 1 4.341 0.000 . 1 . . . . 467 R HA . 15192 1 324 . 1 1 63 63 ARG HB2 H 1 1.734 0.000 . 2 . . . . 467 R HB . 15192 1 325 . 1 1 63 63 ARG HB3 H 1 1.734 0.000 . 2 . . . . 467 R HB . 15192 1 326 . 1 1 63 63 ARG CA C 13 56.063 0.026 . 1 . . . . 467 R CA . 15192 1 327 . 1 1 63 63 ARG CB C 13 30.456 0.114 . 1 . . . . 467 R CB . 15192 1 328 . 1 1 63 63 ARG N N 15 122.529 0.019 . 1 . . . . 467 R N . 15192 1 329 . 1 1 64 64 GLY H H 1 8.491 0.010 . 1 . . . . 468 G HN . 15192 1 330 . 1 1 64 64 GLY HA2 H 1 3.886 0.000 . 1 . . . . 468 G HA# . 15192 1 331 . 1 1 64 64 GLY HA3 H 1 3.886 0.000 . 1 . . . . 468 G HA# . 15192 1 332 . 1 1 64 64 GLY CA C 13 45.055 0.067 . 1 . . . . 468 G CA . 15192 1 333 . 1 1 64 64 GLY N N 15 109.081 0.011 . 1 . . . . 468 G N . 15192 1 334 . 1 1 65 65 ASN H H 1 8.445 0.006 . 1 . . . . 469 N HN . 15192 1 335 . 1 1 65 65 ASN HA H 1 4.667 0.000 . 1 . . . . 469 N HA . 15192 1 336 . 1 1 65 65 ASN HB2 H 1 2.737 0.000 . 2 . . . . 469 N HB . 15192 1 337 . 1 1 65 65 ASN HB3 H 1 2.737 0.000 . 2 . . . . 469 N HB . 15192 1 338 . 1 1 65 65 ASN CA C 13 52.998 0.042 . 1 . . . . 469 N CA . 15192 1 339 . 1 1 65 65 ASN CB C 13 38.575 0.040 . 1 . . . . 469 N CB . 15192 1 340 . 1 1 65 65 ASN N N 15 118.439 0.013 . 1 . . . . 469 N N . 15192 1 341 . 1 1 66 66 LEU H H 1 8.393 0.011 . 1 . . . . 470 L HN . 15192 1 342 . 1 1 66 66 LEU HA H 1 4.225 0.000 . 1 . . . . 470 L HA . 15192 1 343 . 1 1 66 66 LEU HB2 H 1 1.571 0.000 . 2 . . . . 470 L HB . 15192 1 344 . 1 1 66 66 LEU HB3 H 1 1.571 0.000 . 2 . . . . 470 L HB . 15192 1 345 . 1 1 66 66 LEU CA C 13 55.534 0.063 . 1 . . . . 470 L CA . 15192 1 346 . 1 1 66 66 LEU CB C 13 41.648 0.045 . 1 . . . . 470 L CB . 15192 1 347 . 1 1 66 66 LEU N N 15 121.704 0.023 . 1 . . . . 470 L N . 15192 1 348 . 1 1 67 67 ASP H H 1 8.266 0.011 . 1 . . . . 471 D HN . 15192 1 349 . 1 1 67 67 ASP CA C 13 54.613 0.000 . 1 . . . . 471 D CA . 15192 1 350 . 1 1 67 67 ASP CB C 13 40.748 0.000 . 1 . . . . 471 D CB . 15192 1 351 . 1 1 67 67 ASP N N 15 119.217 0.028 . 1 . . . . 471 D N . 15192 1 352 . 1 1 68 68 ASP HA H 1 4.495 0.000 . 1 . . . . 472 D HA . 15192 1 353 . 1 1 68 68 ASP HB2 H 1 2.471 0.000 . 2 . . . . 472 D HB . 15192 1 354 . 1 1 68 68 ASP HB3 H 1 2.471 0.000 . 2 . . . . 472 D HB . 15192 1 355 . 1 1 68 68 ASP CA C 13 54.358 0.000 . 1 . . . . 472 D CA . 15192 1 356 . 1 1 68 68 ASP CB C 13 40.742 0.000 . 1 . . . . 472 D CB . 15192 1 357 . 1 1 69 69 PHE H H 1 8.119 0.025 . 1 . . . . 473 F HN . 15192 1 358 . 1 1 69 69 PHE CA C 13 58.370 0.018 . 1 . . . . 473 F CA . 15192 1 359 . 1 1 69 69 PHE CB C 13 39.127 0.093 . 1 . . . . 473 F CB . 15192 1 360 . 1 1 69 69 PHE N N 15 119.575 0.045 . 1 . . . . 473 F N . 15192 1 361 . 1 1 70 70 PHE H H 1 8.094 0.014 . 1 . . . . 474 F HN . 15192 1 362 . 1 1 70 70 PHE CA C 13 57.870 0.012 . 1 . . . . 474 F CA . 15192 1 363 . 1 1 70 70 PHE CB C 13 39.264 0.267 . 1 . . . . 474 F CB . 15192 1 364 . 1 1 70 70 PHE N N 15 118.882 0.026 . 1 . . . . 474 F N . 15192 1 365 . 1 1 71 71 HIS H H 1 8.245 0.007 . 1 . . . . 475 H HN . 15192 1 366 . 1 1 71 71 HIS CA C 13 55.636 2.148 . 1 . . . . 475 H CA . 15192 1 367 . 1 1 71 71 HIS CB C 13 30.734 1.827 . 1 . . . . 475 H CB . 15192 1 368 . 1 1 71 71 HIS N N 15 121.853 0.054 . 1 . . . . 475 H N . 15192 1 369 . 1 1 72 72 ARG H H 1 8.153 0.008 . 1 . . . . 476 R HN . 15192 1 370 . 1 1 72 72 ARG CA C 13 55.935 0.168 . 1 . . . . 476 R CA . 15192 1 371 . 1 1 72 72 ARG CB C 13 29.662 1.179 . 1 . . . . 476 R CB . 15192 1 372 . 1 1 72 72 ARG N N 15 117.822 0.022 . 1 . . . . 476 R N . 15192 1 373 . 1 1 73 73 ASP H H 1 8.624 0.010 . 1 . . . . 477 D HN . 15192 1 374 . 1 1 73 73 ASP CA C 13 54.209 0.000 . 1 . . . . 477 D CA . 15192 1 375 . 1 1 73 73 ASP CB C 13 41.020 0.000 . 1 . . . . 477 D CB . 15192 1 376 . 1 1 73 73 ASP N N 15 121.561 0.010 . 1 . . . . 477 D N . 15192 1 377 . 1 1 74 74 LYS H H 1 8.313 0.019 . 1 . . . . 478 K HN . 15192 1 378 . 1 1 74 74 LYS N N 15 120.514 0.039 . 1 . . . . 478 K N . 15192 1 379 . 1 1 75 75 ASP H H 1 8.373 0.007 . 1 . . . . 479 D HN . 15192 1 380 . 1 1 75 75 ASP N N 15 120.476 0.020 . 1 . . . . 479 D N . 15192 1 381 . 1 1 76 76 ASP HA H 1 4.512 0.000 . 1 . . . . 480 D HA . 15192 1 382 . 1 1 76 76 ASP HB2 H 1 2.546 0.000 . 2 . . . . 480 D HB . 15192 1 383 . 1 1 76 76 ASP HB3 H 1 2.546 0.000 . 2 . . . . 480 D HB . 15192 1 384 . 1 1 76 76 ASP CA C 13 54.105 0.000 . 1 . . . . 480 D CA . 15192 1 385 . 1 1 76 76 ASP CB C 13 40.809 0.000 . 1 . . . . 480 D CB . 15192 1 386 . 1 1 77 77 PHE H H 1 8.092 0.022 . 1 . . . . 481 F HN . 15192 1 387 . 1 1 77 77 PHE HA H 1 4.316 0.000 . 1 . . . . 481 F HA . 15192 1 388 . 1 1 77 77 PHE HB2 H 1 2.878 0.000 . 2 . . . . 481 F HB . 15192 1 389 . 1 1 77 77 PHE HB3 H 1 2.878 0.000 . 2 . . . . 481 F HB . 15192 1 390 . 1 1 77 77 PHE CA C 13 57.616 0.103 . 1 . . . . 481 F CA . 15192 1 391 . 1 1 77 77 PHE CB C 13 39.275 0.125 . 1 . . . . 481 F CB . 15192 1 392 . 1 1 77 77 PHE N N 15 119.544 0.037 . 1 . . . . 481 F N . 15192 1 393 . 1 1 78 78 PHE H H 1 8.188 0.046 . 1 . . . . 482 F HN . 15192 1 394 . 1 1 78 78 PHE HA H 1 4.641 0.000 . 1 . . . . 482 F HA . 15192 1 395 . 1 1 78 78 PHE HB2 H 1 3.152 0.000 . 2 . . . . 482 F HB1 . 15192 1 396 . 1 1 78 78 PHE HB3 H 1 2.932 0.000 . 2 . . . . 482 F HB2 . 15192 1 397 . 1 1 78 78 PHE CA C 13 57.441 0.019 . 1 . . . . 482 F CA . 15192 1 398 . 1 1 78 78 PHE CB C 13 39.373 0.088 . 1 . . . . 482 F CB . 15192 1 399 . 1 1 78 78 PHE N N 15 120.306 0.764 . 1 . . . . 482 F N . 15192 1 400 . 1 1 79 79 THR H H 1 7.724 0.005 . 1 . . . . 483 T HN . 15192 1 401 . 1 1 79 79 THR CA C 13 63.016 0.000 . 1 . . . . 483 T CA . 15192 1 402 . 1 1 79 79 THR CB C 13 70.404 0.000 . 1 . . . . 483 T CB . 15192 1 403 . 1 1 79 79 THR N N 15 120.060 0.013 . 1 . . . . 483 T N . 15192 1 stop_ save_