data_5178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5178 _Entry.Title ; Solution Structure of the Fibronectin type III Domain from Bacillus circulans WL-12 Chitinase A1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-15 _Entry.Accession_date 2001-10-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 JunGoo Jee . . . 5178 2 Takahisa Ikegami . . . 5178 3 Masayuki Hashimoto . . . 5178 4 Takeshi Kawabata . . . 5178 5 Mitsunori Ikeguchi . . . 5178 6 Takeshi Watanabe . . . 5178 7 Masahiro Shirakawa . . . 5178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 316 5178 '15N chemical shifts' 85 5178 '1H chemical shifts' 505 5178 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 2 . . 2011-06-16 2001-10-15 update author 'update residue numbering' 5178 1 . . 2001-11-20 2001-10-15 original author 'original release' 5178 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K85 'BMRB Entry Tracking System' 5178 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5178 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21638383 _Citation.DOI . _Citation.PubMed_ID 11600504 _Citation.Full_citation . _Citation.Title ; Solution Structure of the Fibronectin type III Domain from Bacillus circulans WL-12 Chitinase A1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _Citation.Journal_issue 2 _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 1388 _Citation.Page_last 1397 _Citation.Year 2002 _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 JunGoo Jee . . . 5178 1 2 Takahisa Ikegami . . . 5178 1 3 Masayuki Hashimoto . . . 5178 1 4 Takeshi Kawabata . . . 5178 1 5 Mitsunori Ikeguchi . . . 5178 1 6 Takeshi Watanabe . . . 5178 1 7 Masahiro Shirakawa . . . 5178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_FnIIID _Assembly.Sf_category assembly _Assembly.Sf_framecode system_FnIIID _Assembly.Entry_ID 5178 _Assembly.ID 1 _Assembly.Name 'chitinase fibronectin type III domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5178 1 stop_ 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 'FnIIID domain 2' 1 $FnIIID . . . native . . . . . 5178 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K85 . . . . . . 5178 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'chitinase fibronectin type III domain' system 5178 1 FnIIID abbreviation 5178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FnIIID _Entity.Sf_category entity _Entity.Sf_framecode FnIIID _Entity.Entry_ID 5178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'chitinase FnIII domain' _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 ; HMAPTAPTNLASTAQTTSSI TLSWTASTDNVGVTGYDVYN GTALATTVTGTTATISGLAA DTSYTFTVKAKDAAGNVSAA SNAVSVKT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 1K85 . "Solution Structure Of The Fibronectin Type Iii Domain From Bacillus Circulans Wl-12 Chitinase A1" . . . . . 100.00 88 100.00 100.00 5.31e-50 . . . . 5178 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'chitinase FnIII domain' common 5178 1 FnIIID abbreviation 5178 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 1 557 HIS . 5178 1 2 558 MET . 5178 1 3 559 ALA . 5178 1 4 560 PRO . 5178 1 5 561 THR . 5178 1 6 562 ALA . 5178 1 7 563 PRO . 5178 1 8 564 THR . 5178 1 9 565 ASN . 5178 1 10 566 LEU . 5178 1 11 567 ALA . 5178 1 12 568 SER . 5178 1 13 569 THR . 5178 1 14 570 ALA . 5178 1 15 571 GLN . 5178 1 16 572 THR . 5178 1 17 573 THR . 5178 1 18 574 SER . 5178 1 19 575 SER . 5178 1 20 576 ILE . 5178 1 21 577 THR . 5178 1 22 578 LEU . 5178 1 23 579 SER . 5178 1 24 580 TRP . 5178 1 25 581 THR . 5178 1 26 582 ALA . 5178 1 27 583 SER . 5178 1 28 584 THR . 5178 1 29 585 ASP . 5178 1 30 586 ASN . 5178 1 31 587 VAL . 5178 1 32 588 GLY . 5178 1 33 589 VAL . 5178 1 34 590 THR . 5178 1 35 591 GLY . 5178 1 36 592 TYR . 5178 1 37 593 ASP . 5178 1 38 594 VAL . 5178 1 39 595 TYR . 5178 1 40 596 ASN . 5178 1 41 597 GLY . 5178 1 42 598 THR . 5178 1 43 599 ALA . 5178 1 44 600 LEU . 5178 1 45 601 ALA . 5178 1 46 602 THR . 5178 1 47 603 THR . 5178 1 48 604 VAL . 5178 1 49 605 THR . 5178 1 50 606 GLY . 5178 1 51 607 THR . 5178 1 52 608 THR . 5178 1 53 609 ALA . 5178 1 54 610 THR . 5178 1 55 611 ILE . 5178 1 56 612 SER . 5178 1 57 613 GLY . 5178 1 58 614 LEU . 5178 1 59 615 ALA . 5178 1 60 616 ALA . 5178 1 61 617 ASP . 5178 1 62 618 THR . 5178 1 63 619 SER . 5178 1 64 620 TYR . 5178 1 65 621 THR . 5178 1 66 622 PHE . 5178 1 67 623 THR . 5178 1 68 624 VAL . 5178 1 69 625 LYS . 5178 1 70 626 ALA . 5178 1 71 627 LYS . 5178 1 72 628 ASP . 5178 1 73 629 ALA . 5178 1 74 630 ALA . 5178 1 75 631 GLY . 5178 1 76 632 ASN . 5178 1 77 633 VAL . 5178 1 78 634 SER . 5178 1 79 635 ALA . 5178 1 80 636 ALA . 5178 1 81 637 SER . 5178 1 82 638 ASN . 5178 1 83 639 ALA . 5178 1 84 640 VAL . 5178 1 85 641 SER . 5178 1 86 642 VAL . 5178 1 87 643 LYS . 5178 1 88 644 THR . 5178 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 . HIS 1 1 5178 1 . MET 2 2 5178 1 . ALA 3 3 5178 1 . PRO 4 4 5178 1 . THR 5 5 5178 1 . ALA 6 6 5178 1 . PRO 7 7 5178 1 . THR 8 8 5178 1 . ASN 9 9 5178 1 . LEU 10 10 5178 1 . ALA 11 11 5178 1 . SER 12 12 5178 1 . THR 13 13 5178 1 . ALA 14 14 5178 1 . GLN 15 15 5178 1 . THR 16 16 5178 1 . THR 17 17 5178 1 . SER 18 18 5178 1 . SER 19 19 5178 1 . ILE 20 20 5178 1 . THR 21 21 5178 1 . LEU 22 22 5178 1 . SER 23 23 5178 1 . TRP 24 24 5178 1 . THR 25 25 5178 1 . ALA 26 26 5178 1 . SER 27 27 5178 1 . THR 28 28 5178 1 . ASP 29 29 5178 1 . ASN 30 30 5178 1 . VAL 31 31 5178 1 . GLY 32 32 5178 1 . VAL 33 33 5178 1 . THR 34 34 5178 1 . GLY 35 35 5178 1 . TYR 36 36 5178 1 . ASP 37 37 5178 1 . VAL 38 38 5178 1 . TYR 39 39 5178 1 . ASN 40 40 5178 1 . GLY 41 41 5178 1 . THR 42 42 5178 1 . ALA 43 43 5178 1 . LEU 44 44 5178 1 . ALA 45 45 5178 1 . THR 46 46 5178 1 . THR 47 47 5178 1 . VAL 48 48 5178 1 . THR 49 49 5178 1 . GLY 50 50 5178 1 . THR 51 51 5178 1 . THR 52 52 5178 1 . ALA 53 53 5178 1 . THR 54 54 5178 1 . ILE 55 55 5178 1 . SER 56 56 5178 1 . GLY 57 57 5178 1 . LEU 58 58 5178 1 . ALA 59 59 5178 1 . ALA 60 60 5178 1 . ASP 61 61 5178 1 . THR 62 62 5178 1 . SER 63 63 5178 1 . TYR 64 64 5178 1 . THR 65 65 5178 1 . PHE 66 66 5178 1 . THR 67 67 5178 1 . VAL 68 68 5178 1 . LYS 69 69 5178 1 . ALA 70 70 5178 1 . LYS 71 71 5178 1 . ASP 72 72 5178 1 . ALA 73 73 5178 1 . ALA 74 74 5178 1 . GLY 75 75 5178 1 . ASN 76 76 5178 1 . VAL 77 77 5178 1 . SER 78 78 5178 1 . ALA 79 79 5178 1 . ALA 80 80 5178 1 . SER 81 81 5178 1 . ASN 82 82 5178 1 . ALA 83 83 5178 1 . VAL 84 84 5178 1 . SER 85 85 5178 1 . VAL 86 86 5178 1 . LYS 87 87 5178 1 . THR 88 88 5178 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 5178 _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 $FnIIID . 1397 . . 'Bacillus circulans' 'soil bacteria' . . Eubacteria . Bacillus circulans . . . . . . . . . . . . . . . . . . . . . 5178 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 5178 _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 $FnIIID . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5178 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5178 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'chitinase FnIII domain' '[U-15N; U-13C]' . . 1 $FnIIID . . 1.0 . . mM . . . . 5178 1 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 5178 1 3 KCl . . . . . . . 50 . . mM . . . . 5178 1 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 5178 _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 pH 6.5 0.2 pH 5178 1 temperature 310 1.5 K 5178 1 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 5178 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5178 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5178 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5178 _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 NMR_spectrometer_1 Bruker DMX . 500 . . . 5178 1 2 NMR_spectrometer_2 Bruker DRX . 500 . . . 5178 1 3 NMR_spectrometer_3 Bruker DRX . 800 . . . 5178 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 5178 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5178 _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 0.0 . indirect 0.251449530 . . . . . . . . . 5178 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5178 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5178 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5178 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5178 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 2 2 MET CA C 13 55.478 . . 1 . . . . 558 . . . 5178 1 2 . 1 1 2 2 MET CB C 13 33.442 . . 1 . . . . 558 . . . 5178 1 3 . 1 1 2 2 MET HB2 H 1 2.013 . . 2 . . . . 558 . . . 5178 1 4 . 1 1 2 2 MET CG C 13 31.989 . . 1 . . . . 558 . . . 5178 1 5 . 1 1 2 2 MET HG2 H 1 2.553 . . 2 . . . . 558 . . . 5178 1 6 . 1 1 2 2 MET C C 13 174.576 . . 1 . . . . 558 . . . 5178 1 7 . 1 1 3 3 ALA N N 15 124.849 . . 1 . . . . 559 . . . 5178 1 8 . 1 1 3 3 ALA H H 1 8.146 . . 1 . . . . 559 . . . 5178 1 9 . 1 1 3 3 ALA CA C 13 50.507 . . 1 . . . . 559 . . . 5178 1 10 . 1 1 3 3 ALA HA H 1 4.403 . . 1 . . . . 559 . . . 5178 1 11 . 1 1 3 3 ALA CB C 13 18.670 . . 1 . . . . 559 . . . 5178 1 12 . 1 1 3 3 ALA HB1 H 1 1.312 . . 1 . . . . 559 . . . 5178 1 13 . 1 1 3 3 ALA HB2 H 1 1.312 . . 1 . . . . 559 . . . 5178 1 14 . 1 1 3 3 ALA HB3 H 1 1.312 . . 1 . . . . 559 . . . 5178 1 15 . 1 1 4 4 PRO CA C 13 62.377 . . 1 . . . . 560 . . . 5178 1 16 . 1 1 4 4 PRO HA H 1 4.635 . . 1 . . . . 560 . . . 5178 1 17 . 1 1 4 4 PRO CB C 13 31.893 . . 1 . . . . 560 . . . 5178 1 18 . 1 1 4 4 PRO HB3 H 1 1.742 . . 2 . . . . 560 . . . 5178 1 19 . 1 1 4 4 PRO HB2 H 1 2.208 . . 2 . . . . 560 . . . 5178 1 20 . 1 1 4 4 PRO CG C 13 27.340 . . 1 . . . . 560 . . . 5178 1 21 . 1 1 4 4 PRO HG3 H 1 1.711 . . 2 . . . . 560 . . . 5178 1 22 . 1 1 4 4 PRO HG2 H 1 1.800 . . 2 . . . . 560 . . . 5178 1 23 . 1 1 4 4 PRO CD C 13 50.275 . . 1 . . . . 560 . . . 5178 1 24 . 1 1 4 4 PRO HD3 H 1 3.152 . . 2 . . . . 560 . . . 5178 1 25 . 1 1 4 4 PRO HD2 H 1 3.635 . . 2 . . . . 560 . . . 5178 1 26 . 1 1 4 4 PRO C C 13 175.861 . . 1 . . . . 560 . . . 5178 1 27 . 1 1 5 5 THR N N 15 114.485 . . 1 . . . . 561 . . . 5178 1 28 . 1 1 5 5 THR H H 1 8.500 . . 1 . . . . 561 . . . 5178 1 29 . 1 1 5 5 THR CA C 13 62.229 . . 1 . . . . 561 . . . 5178 1 30 . 1 1 5 5 THR HA H 1 4.219 . . 1 . . . . 561 . . . 5178 1 31 . 1 1 5 5 THR CB C 13 69.644 . . 1 . . . . 561 . . . 5178 1 32 . 1 1 5 5 THR HG21 H 1 1.409 . . 1 . . . . 561 . . . 5178 1 33 . 1 1 5 5 THR HG22 H 1 1.409 . . 1 . . . . 561 . . . 5178 1 34 . 1 1 5 5 THR HG23 H 1 1.409 . . 1 . . . . 561 . . . 5178 1 35 . 1 1 5 5 THR C C 13 173.310 . . 1 . . . . 561 . . . 5178 1 36 . 1 1 6 6 ALA N N 15 127.059 . . 1 . . . . 562 . . . 5178 1 37 . 1 1 6 6 ALA H H 1 8.523 . . 1 . . . . 562 . . . 5178 1 38 . 1 1 6 6 ALA CA C 13 51.029 . . 1 . . . . 562 . . . 5178 1 39 . 1 1 6 6 ALA HA H 1 4.695 . . 1 . . . . 562 . . . 5178 1 40 . 1 1 6 6 ALA CB C 13 18.360 . . 1 . . . . 562 . . . 5178 1 41 . 1 1 6 6 ALA HB1 H 1 1.293 . . 1 . . . . 562 . . . 5178 1 42 . 1 1 6 6 ALA HB2 H 1 1.293 . . 1 . . . . 562 . . . 5178 1 43 . 1 1 6 6 ALA HB3 H 1 1.293 . . 1 . . . . 562 . . . 5178 1 44 . 1 1 7 7 PRO CA C 13 62.729 . . 1 . . . . 563 . . . 5178 1 45 . 1 1 7 7 PRO HA H 1 4.736 . . 1 . . . . 563 . . . 5178 1 46 . 1 1 7 7 PRO CB C 13 32.949 . . 1 . . . . 563 . . . 5178 1 47 . 1 1 7 7 PRO HB3 H 1 1.665 . . 2 . . . . 563 . . . 5178 1 48 . 1 1 7 7 PRO HB2 H 1 2.483 . . 2 . . . . 563 . . . 5178 1 49 . 1 1 7 7 PRO CG C 13 27.800 . . 1 . . . . 563 . . . 5178 1 50 . 1 1 7 7 PRO HG3 H 1 1.679 . . 2 . . . . 563 . . . 5178 1 51 . 1 1 7 7 PRO HG2 H 1 1.965 . . 2 . . . . 563 . . . 5178 1 52 . 1 1 7 7 PRO CD C 13 50.456 . . 1 . . . . 563 . . . 5178 1 53 . 1 1 7 7 PRO HD3 H 1 3.623 . . 2 . . . . 563 . . . 5178 1 54 . 1 1 7 7 PRO HD2 H 1 4.211 . . 2 . . . . 563 . . . 5178 1 55 . 1 1 7 7 PRO C C 13 175.240 . . 1 . . . . 563 . . . 5178 1 56 . 1 1 8 8 THR N N 15 107.252 . . 1 . . . . 564 . . . 5178 1 57 . 1 1 8 8 THR H H 1 7.871 . . 1 . . . . 564 . . . 5178 1 58 . 1 1 8 8 THR CA C 13 59.273 . . 1 . . . . 564 . . . 5178 1 59 . 1 1 8 8 THR HA H 1 4.822 . . 1 . . . . 564 . . . 5178 1 60 . 1 1 8 8 THR CB C 13 72.948 . . 1 . . . . 564 . . . 5178 1 61 . 1 1 8 8 THR HB H 1 4.246 . . 1 . . . . 564 . . . 5178 1 62 . 1 1 8 8 THR CG2 C 13 22.194 . . 1 . . . . 564 . . . 5178 1 63 . 1 1 8 8 THR HG21 H 1 1.255 . . 1 . . . . 564 . . . 5178 1 64 . 1 1 8 8 THR HG22 H 1 1.255 . . 1 . . . . 564 . . . 5178 1 65 . 1 1 8 8 THR HG23 H 1 1.255 . . 1 . . . . 564 . . . 5178 1 66 . 1 1 8 8 THR C C 13 173.346 . . 1 . . . . 564 . . . 5178 1 67 . 1 1 9 9 ASN N N 15 114.986 . . 1 . . . . 565 . . . 5178 1 68 . 1 1 9 9 ASN H H 1 8.949 . . 1 . . . . 565 . . . 5178 1 69 . 1 1 9 9 ASN CA C 13 54.089 . . 1 . . . . 565 . . . 5178 1 70 . 1 1 9 9 ASN HA H 1 4.249 . . 1 . . . . 565 . . . 5178 1 71 . 1 1 9 9 ASN CB C 13 37.500 . . 1 . . . . 565 . . . 5178 1 72 . 1 1 9 9 ASN HB3 H 1 2.902 . . 2 . . . . 565 . . . 5178 1 73 . 1 1 9 9 ASN HB2 H 1 3.000 . . 2 . . . . 565 . . . 5178 1 74 . 1 1 9 9 ASN C C 13 174.520 . . 1 . . . . 565 . . . 5178 1 75 . 1 1 10 10 LEU N N 15 121.118 . . 1 . . . . 566 . . . 5178 1 76 . 1 1 10 10 LEU H H 1 9.214 . . 1 . . . . 566 . . . 5178 1 77 . 1 1 10 10 LEU CA C 13 56.693 . . 1 . . . . 566 . . . 5178 1 78 . 1 1 10 10 LEU HA H 1 5.023 . . 1 . . . . 566 . . . 5178 1 79 . 1 1 10 10 LEU CB C 13 40.767 . . 1 . . . . 566 . . . 5178 1 80 . 1 1 10 10 LEU HB3 H 1 1.098 . . 2 . . . . 566 . . . 5178 1 81 . 1 1 10 10 LEU HB2 H 1 1.931 . . 2 . . . . 566 . . . 5178 1 82 . 1 1 10 10 LEU CG C 13 27.280 . . 1 . . . . 566 . . . 5178 1 83 . 1 1 10 10 LEU HG H 1 1.511 . . 1 . . . . 566 . . . 5178 1 84 . 1 1 10 10 LEU CD1 C 13 27.120 . . 1 . . . . 566 . . . 5178 1 85 . 1 1 10 10 LEU HD11 H 1 1.186 . . 2 . . . . 566 . . . 5178 1 86 . 1 1 10 10 LEU HD12 H 1 1.186 . . 2 . . . . 566 . . . 5178 1 87 . 1 1 10 10 LEU HD13 H 1 1.186 . . 2 . . . . 566 . . . 5178 1 88 . 1 1 10 10 LEU CD2 C 13 27.300 . . 1 . . . . 566 . . . 5178 1 89 . 1 1 10 10 LEU HD21 H 1 1.006 . . 2 . . . . 566 . . . 5178 1 90 . 1 1 10 10 LEU HD22 H 1 1.006 . . 2 . . . . 566 . . . 5178 1 91 . 1 1 10 10 LEU HD23 H 1 1.006 . . 2 . . . . 566 . . . 5178 1 92 . 1 1 10 10 LEU C C 13 177.092 . . 1 . . . . 566 . . . 5178 1 93 . 1 1 11 11 ALA N N 15 128.645 . . 1 . . . . 567 . . . 5178 1 94 . 1 1 11 11 ALA H H 1 9.306 . . 1 . . . . 567 . . . 5178 1 95 . 1 1 11 11 ALA CA C 13 51.489 . . 1 . . . . 567 . . . 5178 1 96 . 1 1 11 11 ALA HA H 1 4.665 . . 1 . . . . 567 . . . 5178 1 97 . 1 1 11 11 ALA CB C 13 22.176 . . 1 . . . . 567 . . . 5178 1 98 . 1 1 11 11 ALA HB1 H 1 1.362 . . 1 . . . . 567 . . . 5178 1 99 . 1 1 11 11 ALA HB2 H 1 1.362 . . 1 . . . . 567 . . . 5178 1 100 . 1 1 11 11 ALA HB3 H 1 1.362 . . 1 . . . . 567 . . . 5178 1 101 . 1 1 11 11 ALA C C 13 175.864 . . 1 . . . . 567 . . . 5178 1 102 . 1 1 12 12 SER N N 15 113.350 . . 1 . . . . 568 . . . 5178 1 103 . 1 1 12 12 SER H H 1 8.720 . . 1 . . . . 568 . . . 5178 1 104 . 1 1 12 12 SER CA C 13 56.328 . . 1 . . . . 568 . . . 5178 1 105 . 1 1 12 12 SER HA H 1 5.413 . . 1 . . . . 568 . . . 5178 1 106 . 1 1 12 12 SER CB C 13 64.252 . . 1 . . . . 568 . . . 5178 1 107 . 1 1 12 12 SER HB3 H 1 3.716 . . 1 . . . . 568 . . . 5178 1 108 . 1 1 12 12 SER HB2 H 1 3.716 . . 1 . . . . 568 . . . 5178 1 109 . 1 1 12 12 SER C C 13 175.662 . . 1 . . . . 568 . . . 5178 1 110 . 1 1 13 13 THR N N 15 117.446 . . 1 . . . . 569 . . . 5178 1 111 . 1 1 13 13 THR H H 1 8.628 . . 1 . . . . 569 . . . 5178 1 112 . 1 1 13 13 THR CA C 13 61.658 . . 1 . . . . 569 . . . 5178 1 113 . 1 1 13 13 THR HA H 1 4.439 . . 1 . . . . 569 . . . 5178 1 114 . 1 1 13 13 THR CB C 13 69.091 . . 1 . . . . 569 . . . 5178 1 115 . 1 1 13 13 THR HB H 1 4.233 . . 1 . . . . 569 . . . 5178 1 116 . 1 1 13 13 THR CG2 C 13 22.376 . . 1 . . . . 569 . . . 5178 1 117 . 1 1 13 13 THR HG21 H 1 1.080 . . 1 . . . . 569 . . . 5178 1 118 . 1 1 13 13 THR HG22 H 1 1.080 . . 1 . . . . 569 . . . 5178 1 119 . 1 1 13 13 THR HG23 H 1 1.080 . . 1 . . . . 569 . . . 5178 1 120 . 1 1 13 13 THR C C 13 174.414 . . 1 . . . . 569 . . . 5178 1 121 . 1 1 14 14 ALA N N 15 123.301 . . 1 . . . . 570 . . . 5178 1 122 . 1 1 14 14 ALA H H 1 7.835 . . 1 . . . . 570 . . . 5178 1 123 . 1 1 14 14 ALA CA C 13 52.822 . . 1 . . . . 570 . . . 5178 1 124 . 1 1 14 14 ALA HA H 1 4.489 . . 1 . . . . 570 . . . 5178 1 125 . 1 1 14 14 ALA CB C 13 20.773 . . 1 . . . . 570 . . . 5178 1 126 . 1 1 14 14 ALA HB1 H 1 1.375 . . 1 . . . . 570 . . . 5178 1 127 . 1 1 14 14 ALA HB2 H 1 1.375 . . 1 . . . . 570 . . . 5178 1 128 . 1 1 14 14 ALA HB3 H 1 1.375 . . 1 . . . . 570 . . . 5178 1 129 . 1 1 14 14 ALA C C 13 175.379 . . 1 . . . . 570 . . . 5178 1 130 . 1 1 15 15 GLN N N 15 117.530 . . 1 . . . . 571 . . . 5178 1 131 . 1 1 15 15 GLN H H 1 8.364 . . 1 . . . . 571 . . . 5178 1 132 . 1 1 15 15 GLN CA C 13 56.118 . . 1 . . . . 571 . . . 5178 1 133 . 1 1 15 15 GLN HA H 1 5.070 . . 1 . . . . 571 . . . 5178 1 134 . 1 1 15 15 GLN CB C 13 31.993 . . 1 . . . . 571 . . . 5178 1 135 . 1 1 15 15 GLN HB3 H 1 2.211 . . 1 . . . . 571 . . . 5178 1 136 . 1 1 15 15 GLN HB2 H 1 2.211 . . 1 . . . . 571 . . . 5178 1 137 . 1 1 15 15 GLN CG C 13 33.682 . . 1 . . . . 571 . . . 5178 1 138 . 1 1 15 15 GLN HG3 H 1 2.371 . . 1 . . . . 571 . . . 5178 1 139 . 1 1 15 15 GLN HG2 H 1 2.371 . . 1 . . . . 571 . . . 5178 1 140 . 1 1 15 15 GLN C C 13 175.102 . . 1 . . . . 571 . . . 5178 1 141 . 1 1 16 16 THR N N 15 115.061 . . 1 . . . . 572 . . . 5178 1 142 . 1 1 16 16 THR H H 1 8.904 . . 1 . . . . 572 . . . 5178 1 143 . 1 1 16 16 THR CA C 13 60.124 . . 1 . . . . 572 . . . 5178 1 144 . 1 1 16 16 THR HA H 1 4.903 . . 1 . . . . 572 . . . 5178 1 145 . 1 1 16 16 THR CB C 13 71.248 . . 1 . . . . 572 . . . 5178 1 146 . 1 1 16 16 THR HB H 1 4.740 . . 1 . . . . 572 . . . 5178 1 147 . 1 1 16 16 THR CG2 C 13 20.616 . . 1 . . . . 572 . . . 5178 1 148 . 1 1 16 16 THR HG21 H 1 1.206 . . 1 . . . . 572 . . . 5178 1 149 . 1 1 16 16 THR HG22 H 1 1.206 . . 1 . . . . 572 . . . 5178 1 150 . 1 1 16 16 THR HG23 H 1 1.206 . . 1 . . . . 572 . . . 5178 1 151 . 1 1 16 16 THR C C 13 174.936 . . 1 . . . . 572 . . . 5178 1 152 . 1 1 17 17 THR N N 15 109.743 . . 1 . . . . 573 . . . 5178 1 153 . 1 1 17 17 THR H H 1 8.186 . . 1 . . . . 573 . . . 5178 1 154 . 1 1 17 17 THR CA C 13 64.813 . . 1 . . . . 573 . . . 5178 1 155 . 1 1 17 17 THR HA H 1 4.343 . . 1 . . . . 573 . . . 5178 1 156 . 1 1 17 17 THR CB C 13 69.302 . . 1 . . . . 573 . . . 5178 1 157 . 1 1 17 17 THR HB H 1 4.454 . . 1 . . . . 573 . . . 5178 1 158 . 1 1 17 17 THR CG2 C 13 19.287 . . 1 . . . . 573 . . . 5178 1 159 . 1 1 17 17 THR HG21 H 1 1.441 . . 1 . . . . 573 . . . 5178 1 160 . 1 1 17 17 THR HG22 H 1 1.441 . . 1 . . . . 573 . . . 5178 1 161 . 1 1 17 17 THR HG23 H 1 1.441 . . 1 . . . . 573 . . . 5178 1 162 . 1 1 17 17 THR C C 13 174.721 . . 1 . . . . 573 . . . 5178 1 163 . 1 1 18 18 SER N N 15 109.889 . . 1 . . . . 574 . . . 5178 1 164 . 1 1 18 18 SER H H 1 7.952 . . 1 . . . . 574 . . . 5178 1 165 . 1 1 18 18 SER CA C 13 57.310 . . 1 . . . . 574 . . . 5178 1 166 . 1 1 18 18 SER HA H 1 4.721 . . 1 . . . . 574 . . . 5178 1 167 . 1 1 18 18 SER CB C 13 65.655 . . 1 . . . . 574 . . . 5178 1 168 . 1 1 18 18 SER HB3 H 1 3.779 . . 2 . . . . 574 . . . 5178 1 169 . 1 1 18 18 SER HB2 H 1 4.227 . . 2 . . . . 574 . . . 5178 1 170 . 1 1 18 18 SER C C 13 173.337 . . 1 . . . . 574 . . . 5178 1 171 . 1 1 19 19 SER N N 15 117.005 . . 1 . . . . 575 . . . 5178 1 172 . 1 1 19 19 SER H H 1 7.602 . . 1 . . . . 575 . . . 5178 1 173 . 1 1 19 19 SER CA C 13 57.027 . . 1 . . . . 575 . . . 5178 1 174 . 1 1 19 19 SER HA H 1 5.579 . . 1 . . . . 575 . . . 5178 1 175 . 1 1 19 19 SER CB C 13 67.446 . . 1 . . . . 575 . . . 5178 1 176 . 1 1 19 19 SER HB3 H 1 3.668 . . 1 . . . . 575 . . . 5178 1 177 . 1 1 19 19 SER HB2 H 1 3.668 . . 1 . . . . 575 . . . 5178 1 178 . 1 1 19 19 SER C C 13 171.465 . . 1 . . . . 575 . . . 5178 1 179 . 1 1 20 20 ILE N N 15 118.912 . . 1 . . . . 576 . . . 5178 1 180 . 1 1 20 20 ILE H H 1 8.543 . . 1 . . . . 576 . . . 5178 1 181 . 1 1 20 20 ILE CA C 13 59.484 . . 1 . . . . 576 . . . 5178 1 182 . 1 1 20 20 ILE HA H 1 4.742 . . 1 . . . . 576 . . . 5178 1 183 . 1 1 20 20 ILE CB C 13 42.793 . . 1 . . . . 576 . . . 5178 1 184 . 1 1 20 20 ILE HB H 1 1.495 . . 1 . . . . 576 . . . 5178 1 185 . 1 1 20 20 ILE CG1 C 13 28.234 . . 1 . . . . 576 . . . 5178 1 186 . 1 1 20 20 ILE HG13 H 1 1.027 . . 1 . . . . 576 . . . 5178 1 187 . 1 1 20 20 ILE HG12 H 1 1.027 . . 1 . . . . 576 . . . 5178 1 188 . 1 1 20 20 ILE CD1 C 13 14.863 . . 1 . . . . 576 . . . 5178 1 189 . 1 1 20 20 ILE HD11 H 1 0.800 . . 1 . . . . 576 . . . 5178 1 190 . 1 1 20 20 ILE HD12 H 1 0.800 . . 1 . . . . 576 . . . 5178 1 191 . 1 1 20 20 ILE HD13 H 1 0.800 . . 1 . . . . 576 . . . 5178 1 192 . 1 1 20 20 ILE CG2 C 13 17.661 . . 1 . . . . 576 . . . 5178 1 193 . 1 1 20 20 ILE HG21 H 1 0.660 . . 1 . . . . 576 . . . 5178 1 194 . 1 1 20 20 ILE HG22 H 1 0.660 . . 1 . . . . 576 . . . 5178 1 195 . 1 1 20 20 ILE HG23 H 1 0.660 . . 1 . . . . 576 . . . 5178 1 196 . 1 1 20 20 ILE C C 13 173.615 . . 1 . . . . 576 . . . 5178 1 197 . 1 1 21 21 THR N N 15 123.202 . . 1 . . . . 577 . . . 5178 1 198 . 1 1 21 21 THR H H 1 8.789 . . 1 . . . . 577 . . . 5178 1 199 . 1 1 21 21 THR CA C 13 62.219 . . 1 . . . . 577 . . . 5178 1 200 . 1 1 21 21 THR HA H 1 5.119 . . 1 . . . . 577 . . . 5178 1 201 . 1 1 21 21 THR CB C 13 70.424 . . 1 . . . . 577 . . . 5178 1 202 . 1 1 21 21 THR HB H 1 3.847 . . 1 . . . . 577 . . . 5178 1 203 . 1 1 21 21 THR CG2 C 13 21.505 . . 1 . . . . 577 . . . 5178 1 204 . 1 1 21 21 THR HG21 H 1 1.031 . . 1 . . . . 577 . . . 5178 1 205 . 1 1 21 21 THR HG22 H 1 1.031 . . 1 . . . . 577 . . . 5178 1 206 . 1 1 21 21 THR HG23 H 1 1.031 . . 1 . . . . 577 . . . 5178 1 207 . 1 1 21 21 THR C C 13 173.246 . . 1 . . . . 577 . . . 5178 1 208 . 1 1 22 22 LEU N N 15 128.196 . . 1 . . . . 578 . . . 5178 1 209 . 1 1 22 22 LEU H H 1 9.284 . . 1 . . . . 578 . . . 5178 1 210 . 1 1 22 22 LEU CA C 13 52.892 . . 1 . . . . 578 . . . 5178 1 211 . 1 1 22 22 LEU HA H 1 5.451 . . 1 . . . . 578 . . . 5178 1 212 . 1 1 22 22 LEU CB C 13 46.230 . . 1 . . . . 578 . . . 5178 1 213 . 1 1 22 22 LEU HB3 H 1 1.712 . . 2 . . . . 578 . . . 5178 1 214 . 1 1 22 22 LEU HB2 H 1 1.790 . . 2 . . . . 578 . . . 5178 1 215 . 1 1 22 22 LEU CG C 13 26.794 . . 1 . . . . 578 . . . 5178 1 216 . 1 1 22 22 LEU HG H 1 1.305 . . 1 . . . . 578 . . . 5178 1 217 . 1 1 22 22 LEU CD1 C 13 22.519 . . 1 . . . . 578 . . . 5178 1 218 . 1 1 22 22 LEU HD11 H 1 0.549 . . 2 . . . . 578 . . . 5178 1 219 . 1 1 22 22 LEU HD12 H 1 0.549 . . 2 . . . . 578 . . . 5178 1 220 . 1 1 22 22 LEU HD13 H 1 0.549 . . 2 . . . . 578 . . . 5178 1 221 . 1 1 22 22 LEU CD2 C 13 26.027 . . 1 . . . . 578 . . . 5178 1 222 . 1 1 22 22 LEU HD21 H 1 0.340 . . 2 . . . . 578 . . . 5178 1 223 . 1 1 22 22 LEU HD22 H 1 0.340 . . 2 . . . . 578 . . . 5178 1 224 . 1 1 22 22 LEU HD23 H 1 0.340 . . 2 . . . . 578 . . . 5178 1 225 . 1 1 22 22 LEU C C 13 175.857 . . 1 . . . . 578 . . . 5178 1 226 . 1 1 23 23 SER N N 15 114.858 . . 1 . . . . 579 . . . 5178 1 227 . 1 1 23 23 SER H H 1 9.063 . . 1 . . . . 579 . . . 5178 1 228 . 1 1 23 23 SER CA C 13 57.161 . . 1 . . . . 579 . . . 5178 1 229 . 1 1 23 23 SER HA H 1 5.045 . . 1 . . . . 579 . . . 5178 1 230 . 1 1 23 23 SER CB C 13 66.651 . . 1 . . . . 579 . . . 5178 1 231 . 1 1 23 23 SER HB3 H 1 3.608 . . 2 . . . . 579 . . . 5178 1 232 . 1 1 23 23 SER HB2 H 1 3.664 . . 2 . . . . 579 . . . 5178 1 233 . 1 1 23 23 SER C C 13 172.401 . . 1 . . . . 579 . . . 5178 1 234 . 1 1 24 24 TRP N N 15 119.703 . . 1 . . . . 580 . . . 5178 1 235 . 1 1 24 24 TRP NE1 N 15 122.980 . . 1 . . . . 580 . . . 5178 1 236 . 1 1 24 24 TRP H H 1 7.717 . . 1 . . . . 580 . . . 5178 1 237 . 1 1 24 24 TRP CA C 13 56.679 . . 1 . . . . 580 . . . 5178 1 238 . 1 1 24 24 TRP HA H 1 5.088 . . 1 . . . . 580 . . . 5178 1 239 . 1 1 24 24 TRP CB C 13 30.521 . . 1 . . . . 580 . . . 5178 1 240 . 1 1 24 24 TRP HB3 H 1 3.340 . . 2 . . . . 580 . . . 5178 1 241 . 1 1 24 24 TRP HB2 H 1 3.067 . . 2 . . . . 580 . . . 5178 1 242 . 1 1 24 24 TRP HD1 H 1 6.415 . . 1 . . . . 580 . . . 5178 1 243 . 1 1 24 24 TRP HZ2 H 1 7.052 . . 1 . . . . 580 . . . 5178 1 244 . 1 1 24 24 TRP HH2 H 1 6.471 . . 1 . . . . 580 . . . 5178 1 245 . 1 1 24 24 TRP HZ3 H 1 6.444 . . 1 . . . . 580 . . . 5178 1 246 . 1 1 24 24 TRP HE1 H 1 5.802 . . 1 . . . . 580 . . . 5178 1 247 . 1 1 24 24 TRP HE3 H 1 6.879 . . 1 . . . . 580 . . . 5178 1 248 . 1 1 24 24 TRP C C 13 173.847 . . 1 . . . . 580 . . . 5178 1 249 . 1 1 25 25 THR N N 15 115.990 . . 1 . . . . 581 . . . 5178 1 250 . 1 1 25 25 THR H H 1 9.046 . . 1 . . . . 581 . . . 5178 1 251 . 1 1 25 25 THR CA C 13 62.373 . . 1 . . . . 581 . . . 5178 1 252 . 1 1 25 25 THR HA H 1 4.413 . . 1 . . . . 581 . . . 5178 1 253 . 1 1 25 25 THR CB C 13 69.703 . . 1 . . . . 581 . . . 5178 1 254 . 1 1 25 25 THR HB H 1 4.224 . . 1 . . . . 581 . . . 5178 1 255 . 1 1 25 25 THR CG2 C 13 21.995 . . 1 . . . . 581 . . . 5178 1 256 . 1 1 25 25 THR HG21 H 1 1.322 . . 1 . . . . 581 . . . 5178 1 257 . 1 1 25 25 THR HG22 H 1 1.322 . . 1 . . . . 581 . . . 5178 1 258 . 1 1 25 25 THR HG23 H 1 1.322 . . 1 . . . . 581 . . . 5178 1 259 . 1 1 25 25 THR C C 13 173.999 . . 1 . . . . 581 . . . 5178 1 260 . 1 1 26 26 ALA N N 15 127.402 . . 1 . . . . 582 . . . 5178 1 261 . 1 1 26 26 ALA H H 1 8.562 . . 1 . . . . 582 . . . 5178 1 262 . 1 1 26 26 ALA CA C 13 52.315 . . 1 . . . . 582 . . . 5178 1 263 . 1 1 26 26 ALA HA H 1 4.336 . . 1 . . . . 582 . . . 5178 1 264 . 1 1 26 26 ALA CB C 13 19.877 . . 1 . . . . 582 . . . 5178 1 265 . 1 1 26 26 ALA HB1 H 1 1.513 . . 1 . . . . 582 . . . 5178 1 266 . 1 1 26 26 ALA HB2 H 1 1.513 . . 1 . . . . 582 . . . 5178 1 267 . 1 1 26 26 ALA HB3 H 1 1.513 . . 1 . . . . 582 . . . 5178 1 268 . 1 1 26 26 ALA C C 13 178.727 . . 1 . . . . 582 . . . 5178 1 269 . 1 1 27 27 SER N N 15 116.837 . . 1 . . . . 583 . . . 5178 1 270 . 1 1 27 27 SER H H 1 8.366 . . 1 . . . . 583 . . . 5178 1 271 . 1 1 27 27 SER CA C 13 59.764 . . 1 . . . . 583 . . . 5178 1 272 . 1 1 27 27 SER HA H 1 4.704 . . 1 . . . . 583 . . . 5178 1 273 . 1 1 27 27 SER CB C 13 64.323 . . 1 . . . . 583 . . . 5178 1 274 . 1 1 27 27 SER HB3 H 1 3.906 . . 2 . . . . 583 . . . 5178 1 275 . 1 1 27 27 SER HB2 H 1 3.845 . . 2 . . . . 583 . . . 5178 1 276 . 1 1 27 27 SER C C 13 174.916 . . 1 . . . . 583 . . . 5178 1 277 . 1 1 28 28 THR N N 15 116.414 . . 1 . . . . 584 . . . 5178 1 278 . 1 1 28 28 THR H H 1 8.291 . . 1 . . . . 584 . . . 5178 1 279 . 1 1 28 28 THR CA C 13 62.710 . . 1 . . . . 584 . . . 5178 1 280 . 1 1 28 28 THR HA H 1 4.337 . . 1 . . . . 584 . . . 5178 1 281 . 1 1 28 28 THR CB C 13 69.792 . . 1 . . . . 584 . . . 5178 1 282 . 1 1 28 28 THR CG2 C 13 21.486 . . 1 . . . . 584 . . . 5178 1 283 . 1 1 28 28 THR HG21 H 1 1.318 . . 1 . . . . 584 . . . 5178 1 284 . 1 1 28 28 THR HG22 H 1 1.318 . . 1 . . . . 584 . . . 5178 1 285 . 1 1 28 28 THR HG23 H 1 1.318 . . 1 . . . . 584 . . . 5178 1 286 . 1 1 28 28 THR C C 13 174.471 . . 1 . . . . 584 . . . 5178 1 287 . 1 1 29 29 ASP N N 15 120.860 . . 1 . . . . 585 . . . 5178 1 288 . 1 1 29 29 ASP H H 1 8.212 . . 1 . . . . 585 . . . 5178 1 289 . 1 1 29 29 ASP CA C 13 54.294 . . 1 . . . . 585 . . . 5178 1 290 . 1 1 29 29 ASP HA H 1 4.715 . . 1 . . . . 585 . . . 5178 1 291 . 1 1 29 29 ASP CB C 13 41.461 . . 1 . . . . 585 . . . 5178 1 292 . 1 1 29 29 ASP HB3 H 1 2.685 . . 2 . . . . 585 . . . 5178 1 293 . 1 1 29 29 ASP HB2 H 1 2.747 . . 2 . . . . 585 . . . 5178 1 294 . 1 1 29 29 ASP C C 13 175.677 . . 1 . . . . 585 . . . 5178 1 295 . 1 1 30 30 ASN N N 15 118.863 . . 1 . . . . 586 . . . 5178 1 296 . 1 1 30 30 ASN H H 1 8.209 . . 1 . . . . 586 . . . 5178 1 297 . 1 1 30 30 ASN CA C 13 54.416 . . 1 . . . . 586 . . . 5178 1 298 . 1 1 30 30 ASN HA H 1 4.654 . . 1 . . . . 586 . . . 5178 1 299 . 1 1 30 30 ASN CB C 13 38.793 . . 1 . . . . 586 . . . 5178 1 300 . 1 1 30 30 ASN HB3 H 1 2.912 . . 1 . . . . 586 . . . 5178 1 301 . 1 1 30 30 ASN HB2 H 1 2.912 . . 1 . . . . 586 . . . 5178 1 302 . 1 1 30 30 ASN C C 13 175.817 . . 1 . . . . 586 . . . 5178 1 303 . 1 1 31 31 VAL N N 15 119.490 . . 1 . . . . 587 . . . 5178 1 304 . 1 1 31 31 VAL H H 1 8.161 . . 1 . . . . 587 . . . 5178 1 305 . 1 1 31 31 VAL CA C 13 63.382 . . 1 . . . . 587 . . . 5178 1 306 . 1 1 31 31 VAL HA H 1 4.158 . . 1 . . . . 587 . . . 5178 1 307 . 1 1 31 31 VAL CB C 13 32.736 . . 1 . . . . 587 . . . 5178 1 308 . 1 1 31 31 VAL HB H 1 2.165 . . 1 . . . . 587 . . . 5178 1 309 . 1 1 31 31 VAL CG1 C 13 20.905 . . 1 . . . . 587 . . . 5178 1 310 . 1 1 31 31 VAL HG11 H 1 0.993 . . 2 . . . . 587 . . . 5178 1 311 . 1 1 31 31 VAL HG12 H 1 0.993 . . 2 . . . . 587 . . . 5178 1 312 . 1 1 31 31 VAL HG13 H 1 0.993 . . 2 . . . . 587 . . . 5178 1 313 . 1 1 31 31 VAL C C 13 176.676 . . 1 . . . . 587 . . . 5178 1 314 . 1 1 32 32 GLY N N 15 110.701 . . 1 . . . . 588 . . . 5178 1 315 . 1 1 32 32 GLY H H 1 8.571 . . 1 . . . . 588 . . . 5178 1 316 . 1 1 32 32 GLY CA C 13 45.669 . . 1 . . . . 588 . . . 5178 1 317 . 1 1 32 32 GLY HA3 H 1 3.972 . . 2 . . . . 588 . . . 5178 1 318 . 1 1 32 32 GLY HA2 H 1 4.050 . . 2 . . . . 588 . . . 5178 1 319 . 1 1 32 32 GLY C C 13 173.848 . . 1 . . . . 588 . . . 5178 1 320 . 1 1 33 33 VAL N N 15 122.168 . . 1 . . . . 589 . . . 5178 1 321 . 1 1 33 33 VAL H H 1 7.910 . . 1 . . . . 589 . . . 5178 1 322 . 1 1 33 33 VAL CA C 13 63.271 . . 1 . . . . 589 . . . 5178 1 323 . 1 1 33 33 VAL HA H 1 4.187 . . 1 . . . . 589 . . . 5178 1 324 . 1 1 33 33 VAL CB C 13 32.555 . . 1 . . . . 589 . . . 5178 1 325 . 1 1 33 33 VAL HB H 1 2.086 . . 1 . . . . 589 . . . 5178 1 326 . 1 1 33 33 VAL CG2 C 13 23.006 . . 1 . . . . 589 . . . 5178 1 327 . 1 1 33 33 VAL HG21 H 1 0.940 . . 2 . . . . 589 . . . 5178 1 328 . 1 1 33 33 VAL HG22 H 1 0.940 . . 2 . . . . 589 . . . 5178 1 329 . 1 1 33 33 VAL HG23 H 1 0.940 . . 2 . . . . 589 . . . 5178 1 330 . 1 1 33 33 VAL CG1 C 13 21.344 . . 1 . . . . 589 . . . 5178 1 331 . 1 1 33 33 VAL HG11 H 1 0.842 . . 2 . . . . 589 . . . 5178 1 332 . 1 1 33 33 VAL HG12 H 1 0.842 . . 2 . . . . 589 . . . 5178 1 333 . 1 1 33 33 VAL HG13 H 1 0.842 . . 2 . . . . 589 . . . 5178 1 334 . 1 1 33 33 VAL C C 13 177.360 . . 1 . . . . 589 . . . 5178 1 335 . 1 1 34 34 THR N N 15 119.122 . . 1 . . . . 590 . . . 5178 1 336 . 1 1 34 34 THR H H 1 8.965 . . 1 . . . . 590 . . . 5178 1 337 . 1 1 34 34 THR CA C 13 61.698 . . 1 . . . . 590 . . . 5178 1 338 . 1 1 34 34 THR HA H 1 4.449 . . 1 . . . . 590 . . . 5178 1 339 . 1 1 34 34 THR CB C 13 68.807 . . 1 . . . . 590 . . . 5178 1 340 . 1 1 34 34 THR HB H 1 4.231 . . 1 . . . . 590 . . . 5178 1 341 . 1 1 34 34 THR CG2 C 13 22.245 . . 1 . . . . 590 . . . 5178 1 342 . 1 1 34 34 THR HG21 H 1 1.123 . . 1 . . . . 590 . . . 5178 1 343 . 1 1 34 34 THR HG22 H 1 1.123 . . 1 . . . . 590 . . . 5178 1 344 . 1 1 34 34 THR HG23 H 1 1.123 . . 1 . . . . 590 . . . 5178 1 345 . 1 1 34 34 THR C C 13 175.106 . . 1 . . . . 590 . . . 5178 1 346 . 1 1 35 35 GLY N N 15 109.304 . . 1 . . . . 591 . . . 5178 1 347 . 1 1 35 35 GLY H H 1 7.382 . . 1 . . . . 591 . . . 5178 1 348 . 1 1 35 35 GLY CA C 13 45.248 . . 1 . . . . 591 . . . 5178 1 349 . 1 1 35 35 GLY HA3 H 1 4.082 . . 1 . . . . 591 . . . 5178 1 350 . 1 1 35 35 GLY HA2 H 1 4.082 . . 1 . . . . 591 . . . 5178 1 351 . 1 1 35 35 GLY C C 13 169.200 . . 1 . . . . 591 . . . 5178 1 352 . 1 1 36 36 TYR N N 15 115.420 . . 1 . . . . 592 . . . 5178 1 353 . 1 1 36 36 TYR H H 1 9.188 . . 1 . . . . 592 . . . 5178 1 354 . 1 1 36 36 TYR CA C 13 56.782 . . 1 . . . . 592 . . . 5178 1 355 . 1 1 36 36 TYR HA H 1 5.360 . . 1 . . . . 592 . . . 5178 1 356 . 1 1 36 36 TYR CB C 13 41.873 . . 1 . . . . 592 . . . 5178 1 357 . 1 1 36 36 TYR HB3 H 1 2.575 . . 2 . . . . 592 . . . 5178 1 358 . 1 1 36 36 TYR HB2 H 1 2.891 . . 2 . . . . 592 . . . 5178 1 359 . 1 1 36 36 TYR HD1 H 1 7.060 . . 2 . . . . 592 . . . 5178 1 360 . 1 1 36 36 TYR HE1 H 1 6.905 . . 2 . . . . 592 . . . 5178 1 361 . 1 1 36 36 TYR C C 13 174.394 . . 1 . . . . 592 . . . 5178 1 362 . 1 1 37 37 ASP N N 15 123.641 . . 1 . . . . 593 . . . 5178 1 363 . 1 1 37 37 ASP H H 1 9.056 . . 1 . . . . 593 . . . 5178 1 364 . 1 1 37 37 ASP CA C 13 53.055 . . 1 . . . . 593 . . . 5178 1 365 . 1 1 37 37 ASP HA H 1 5.149 . . 1 . . . . 593 . . . 5178 1 366 . 1 1 37 37 ASP CB C 13 43.613 . . 1 . . . . 593 . . . 5178 1 367 . 1 1 37 37 ASP HB3 H 1 2.231 . . 2 . . . . 593 . . . 5178 1 368 . 1 1 37 37 ASP HB2 H 1 2.504 . . 2 . . . . 593 . . . 5178 1 369 . 1 1 37 37 ASP C C 13 174.429 . . 1 . . . . 593 . . . 5178 1 370 . 1 1 38 38 VAL N N 15 122.866 . . 1 . . . . 594 . . . 5178 1 371 . 1 1 38 38 VAL H H 1 8.733 . . 1 . . . . 594 . . . 5178 1 372 . 1 1 38 38 VAL CA C 13 61.133 . . 1 . . . . 594 . . . 5178 1 373 . 1 1 38 38 VAL HA H 1 4.451 . . 1 . . . . 594 . . . 5178 1 374 . 1 1 38 38 VAL CB C 13 32.568 . . 1 . . . . 594 . . . 5178 1 375 . 1 1 38 38 VAL HB H 1 1.928 . . 1 . . . . 594 . . . 5178 1 376 . 1 1 38 38 VAL CG2 C 13 20.600 . . 1 . . . . 594 . . . 5178 1 377 . 1 1 38 38 VAL HG21 H 1 0.672 . . 2 . . . . 594 . . . 5178 1 378 . 1 1 38 38 VAL HG22 H 1 0.672 . . 2 . . . . 594 . . . 5178 1 379 . 1 1 38 38 VAL HG23 H 1 0.672 . . 2 . . . . 594 . . . 5178 1 380 . 1 1 38 38 VAL CG1 C 13 21.083 . . 1 . . . . 594 . . . 5178 1 381 . 1 1 38 38 VAL HG11 H 1 0.787 . . 2 . . . . 594 . . . 5178 1 382 . 1 1 38 38 VAL HG12 H 1 0.787 . . 2 . . . . 594 . . . 5178 1 383 . 1 1 38 38 VAL HG13 H 1 0.787 . . 2 . . . . 594 . . . 5178 1 384 . 1 1 38 38 VAL C C 13 174.754 . . 1 . . . . 594 . . . 5178 1 385 . 1 1 39 39 TYR N N 15 128.126 . . 1 . . . . 595 . . . 5178 1 386 . 1 1 39 39 TYR H H 1 9.631 . . 1 . . . . 595 . . . 5178 1 387 . 1 1 39 39 TYR CA C 13 58.291 . . 1 . . . . 595 . . . 5178 1 388 . 1 1 39 39 TYR HA H 1 4.867 . . 1 . . . . 595 . . . 5178 1 389 . 1 1 39 39 TYR CB C 13 40.059 . . 1 . . . . 595 . . . 5178 1 390 . 1 1 39 39 TYR HB3 H 1 2.780 . . 2 . . . . 595 . . . 5178 1 391 . 1 1 39 39 TYR HB2 H 1 2.971 . . 2 . . . . 595 . . . 5178 1 392 . 1 1 39 39 TYR HD1 H 1 6.704 . . 2 . . . . 595 . . . 5178 1 393 . 1 1 39 39 TYR HE1 H 1 6.670 . . 2 . . . . 595 . . . 5178 1 394 . 1 1 39 39 TYR C C 13 174.812 . . 1 . . . . 595 . . . 5178 1 395 . 1 1 40 40 ASN N N 15 119.635 . . 1 . . . . 596 . . . 5178 1 396 . 1 1 40 40 ASN H H 1 8.872 . . 1 . . . . 596 . . . 5178 1 397 . 1 1 40 40 ASN CA C 13 50.769 . . 1 . . . . 596 . . . 5178 1 398 . 1 1 40 40 ASN HA H 1 4.781 . . 1 . . . . 596 . . . 5178 1 399 . 1 1 40 40 ASN CB C 13 39.140 . . 1 . . . . 596 . . . 5178 1 400 . 1 1 40 40 ASN HB3 H 1 2.425 . . 2 . . . . 596 . . . 5178 1 401 . 1 1 40 40 ASN HB2 H 1 3.140 . . 2 . . . . 596 . . . 5178 1 402 . 1 1 40 40 ASN C C 13 176.782 . . 1 . . . . 596 . . . 5178 1 403 . 1 1 41 41 GLY N N 15 114.858 . . 1 . . . . 597 . . . 5178 1 404 . 1 1 41 41 GLY H H 1 9.063 . . 1 . . . . 597 . . . 5178 1 405 . 1 1 41 41 GLY CA C 13 47.146 . . 1 . . . . 597 . . . 5178 1 406 . 1 1 41 41 GLY HA3 H 1 3.623 . . 2 . . . . 597 . . . 5178 1 407 . 1 1 41 41 GLY HA2 H 1 4.230 . . 2 . . . . 597 . . . 5178 1 408 . 1 1 41 41 GLY C C 13 175.950 . . 1 . . . . 597 . . . 5178 1 409 . 1 1 42 42 THR N N 15 118.042 . . 1 . . . . 598 . . . 5178 1 410 . 1 1 42 42 THR H H 1 8.817 . . 1 . . . . 598 . . . 5178 1 411 . 1 1 42 42 THR CA C 13 61.868 . . 1 . . . . 598 . . . 5178 1 412 . 1 1 42 42 THR HA H 1 4.326 . . 1 . . . . 598 . . . 5178 1 413 . 1 1 42 42 THR CB C 13 69.091 . . 1 . . . . 598 . . . 5178 1 414 . 1 1 42 42 THR HB H 1 4.560 . . 1 . . . . 598 . . . 5178 1 415 . 1 1 42 42 THR CG2 C 13 21.594 . . 1 . . . . 598 . . . 5178 1 416 . 1 1 42 42 THR HG21 H 1 1.220 . . 1 . . . . 598 . . . 5178 1 417 . 1 1 42 42 THR HG22 H 1 1.220 . . 1 . . . . 598 . . . 5178 1 418 . 1 1 42 42 THR HG23 H 1 1.220 . . 1 . . . . 598 . . . 5178 1 419 . 1 1 42 42 THR C C 13 174.070 . . 1 . . . . 598 . . . 5178 1 420 . 1 1 43 43 ALA N N 15 126.475 . . 1 . . . . 599 . . . 5178 1 421 . 1 1 43 43 ALA H H 1 8.114 . . 1 . . . . 599 . . . 5178 1 422 . 1 1 43 43 ALA CA C 13 51.209 . . 1 . . . . 599 . . . 5178 1 423 . 1 1 43 43 ALA HA H 1 4.681 . . 1 . . . . 599 . . . 5178 1 424 . 1 1 43 43 ALA CB C 13 20.984 . . 1 . . . . 599 . . . 5178 1 425 . 1 1 43 43 ALA HB1 H 1 1.515 . . 1 . . . . 599 . . . 5178 1 426 . 1 1 43 43 ALA HB2 H 1 1.515 . . 1 . . . . 599 . . . 5178 1 427 . 1 1 43 43 ALA HB3 H 1 1.515 . . 1 . . . . 599 . . . 5178 1 428 . 1 1 43 43 ALA C C 13 176.256 . . 1 . . . . 599 . . . 5178 1 429 . 1 1 44 44 LEU N N 15 125.934 . . 1 . . . . 600 . . . 5178 1 430 . 1 1 44 44 LEU H H 1 8.593 . . 1 . . . . 600 . . . 5178 1 431 . 1 1 44 44 LEU CA C 13 56.258 . . 1 . . . . 600 . . . 5178 1 432 . 1 1 44 44 LEU HA H 1 3.436 . . 1 . . . . 600 . . . 5178 1 433 . 1 1 44 44 LEU CB C 13 41.460 . . 1 . . . . 600 . . . 5178 1 434 . 1 1 44 44 LEU HB3 H 1 1.180 . . 2 . . . . 600 . . . 5178 1 435 . 1 1 44 44 LEU HB2 H 1 1.685 . . 2 . . . . 600 . . . 5178 1 436 . 1 1 44 44 LEU CG C 13 27.458 . . 1 . . . . 600 . . . 5178 1 437 . 1 1 44 44 LEU HG H 1 1.034 . . 1 . . . . 600 . . . 5178 1 438 . 1 1 44 44 LEU CD1 C 13 23.649 . . 1 . . . . 600 . . . 5178 1 439 . 1 1 44 44 LEU HD11 H 1 0.432 . . 2 . . . . 600 . . . 5178 1 440 . 1 1 44 44 LEU HD12 H 1 0.432 . . 2 . . . . 600 . . . 5178 1 441 . 1 1 44 44 LEU HD13 H 1 0.432 . . 2 . . . . 600 . . . 5178 1 442 . 1 1 44 44 LEU CD2 C 13 25.417 . . 1 . . . . 600 . . . 5178 1 443 . 1 1 44 44 LEU HD21 H 1 0.652 . . 2 . . . . 600 . . . 5178 1 444 . 1 1 44 44 LEU HD22 H 1 0.652 . . 2 . . . . 600 . . . 5178 1 445 . 1 1 44 44 LEU HD23 H 1 0.652 . . 2 . . . . 600 . . . 5178 1 446 . 1 1 44 44 LEU C C 13 176.152 . . 1 . . . . 600 . . . 5178 1 447 . 1 1 45 45 ALA N N 15 132.833 . . 1 . . . . 601 . . . 5178 1 448 . 1 1 45 45 ALA H H 1 9.680 . . 1 . . . . 601 . . . 5178 1 449 . 1 1 45 45 ALA CA C 13 53.453 . . 1 . . . . 601 . . . 5178 1 450 . 1 1 45 45 ALA HA H 1 4.560 . . 1 . . . . 601 . . . 5178 1 451 . 1 1 45 45 ALA CB C 13 20.358 . . 1 . . . . 601 . . . 5178 1 452 . 1 1 45 45 ALA HB1 H 1 1.430 . . 1 . . . . 601 . . . 5178 1 453 . 1 1 45 45 ALA HB2 H 1 1.430 . . 1 . . . . 601 . . . 5178 1 454 . 1 1 45 45 ALA HB3 H 1 1.430 . . 1 . . . . 601 . . . 5178 1 455 . 1 1 45 45 ALA C C 13 177.618 . . 1 . . . . 601 . . . 5178 1 456 . 1 1 46 46 THR N N 15 108.912 . . 1 . . . . 602 . . . 5178 1 457 . 1 1 46 46 THR H H 1 7.610 . . 1 . . . . 602 . . . 5178 1 458 . 1 1 46 46 THR CA C 13 60.886 . . 1 . . . . 602 . . . 5178 1 459 . 1 1 46 46 THR HA H 1 4.534 . . 1 . . . . 602 . . . 5178 1 460 . 1 1 46 46 THR CB C 13 67.548 . . 1 . . . . 602 . . . 5178 1 461 . 1 1 46 46 THR HB H 1 4.409 . . 1 . . . . 602 . . . 5178 1 462 . 1 1 46 46 THR CG2 C 13 18.683 . . 1 . . . . 602 . . . 5178 1 463 . 1 1 46 46 THR HG21 H 1 0.970 . . 1 . . . . 602 . . . 5178 1 464 . 1 1 46 46 THR HG22 H 1 0.970 . . 1 . . . . 602 . . . 5178 1 465 . 1 1 46 46 THR HG23 H 1 0.970 . . 1 . . . . 602 . . . 5178 1 466 . 1 1 46 46 THR C C 13 170.130 . . 1 . . . . 602 . . . 5178 1 467 . 1 1 47 47 THR N N 15 121.108 . . 1 . . . . 603 . . . 5178 1 468 . 1 1 47 47 THR H H 1 7.822 . . 1 . . . . 603 . . . 5178 1 469 . 1 1 47 47 THR CA C 13 61.447 . . 1 . . . . 603 . . . 5178 1 470 . 1 1 47 47 THR HA H 1 5.730 . . 1 . . . . 603 . . . 5178 1 471 . 1 1 47 47 THR CB C 13 71.826 . . 1 . . . . 603 . . . 5178 1 472 . 1 1 47 47 THR HB H 1 3.799 . . 1 . . . . 603 . . . 5178 1 473 . 1 1 47 47 THR CG2 C 13 20.625 . . 1 . . . . 603 . . . 5178 1 474 . 1 1 47 47 THR HG21 H 1 1.240 . . 1 . . . . 603 . . . 5178 1 475 . 1 1 47 47 THR HG22 H 1 1.240 . . 1 . . . . 603 . . . 5178 1 476 . 1 1 47 47 THR HG23 H 1 1.240 . . 1 . . . . 603 . . . 5178 1 477 . 1 1 47 47 THR C C 13 174.223 . . 1 . . . . 603 . . . 5178 1 478 . 1 1 48 48 VAL N N 15 118.484 . . 1 . . . . 604 . . . 5178 1 479 . 1 1 48 48 VAL H H 1 9.277 . . 1 . . . . 604 . . . 5178 1 480 . 1 1 48 48 VAL CA C 13 59.169 . . 1 . . . . 604 . . . 5178 1 481 . 1 1 48 48 VAL HA H 1 5.226 . . 1 . . . . 604 . . . 5178 1 482 . 1 1 48 48 VAL CB C 13 36.277 . . 1 . . . . 604 . . . 5178 1 483 . 1 1 48 48 VAL HB H 1 2.744 . . 1 . . . . 604 . . . 5178 1 484 . 1 1 48 48 VAL CG2 C 13 22.832 . . 1 . . . . 604 . . . 5178 1 485 . 1 1 48 48 VAL HG21 H 1 1.221 . . 2 . . . . 604 . . . 5178 1 486 . 1 1 48 48 VAL HG22 H 1 1.221 . . 2 . . . . 604 . . . 5178 1 487 . 1 1 48 48 VAL HG23 H 1 1.221 . . 2 . . . . 604 . . . 5178 1 488 . 1 1 48 48 VAL CG1 C 13 18.717 . . 1 . . . . 604 . . . 5178 1 489 . 1 1 48 48 VAL HG11 H 1 1.334 . . 2 . . . . 604 . . . 5178 1 490 . 1 1 48 48 VAL HG12 H 1 1.334 . . 2 . . . . 604 . . . 5178 1 491 . 1 1 48 48 VAL HG13 H 1 1.334 . . 2 . . . . 604 . . . 5178 1 492 . 1 1 48 48 VAL C C 13 175.912 . . 1 . . . . 604 . . . 5178 1 493 . 1 1 49 49 THR N N 15 109.736 . . 1 . . . . 605 . . . 5178 1 494 . 1 1 49 49 THR H H 1 8.648 . . 1 . . . . 605 . . . 5178 1 495 . 1 1 49 49 THR CA C 13 62.569 . . 1 . . . . 605 . . . 5178 1 496 . 1 1 49 49 THR HA H 1 4.818 . . 1 . . . . 605 . . . 5178 1 497 . 1 1 49 49 THR CB C 13 69.652 . . 1 . . . . 605 . . . 5178 1 498 . 1 1 49 49 THR HB H 1 4.517 . . 1 . . . . 605 . . . 5178 1 499 . 1 1 49 49 THR CG2 C 13 22.070 . . 1 . . . . 605 . . . 5178 1 500 . 1 1 49 49 THR HG21 H 1 1.435 . . 1 . . . . 605 . . . 5178 1 501 . 1 1 49 49 THR HG22 H 1 1.435 . . 1 . . . . 605 . . . 5178 1 502 . 1 1 49 49 THR HG23 H 1 1.435 . . 1 . . . . 605 . . . 5178 1 503 . 1 1 49 49 THR C C 13 175.717 . . 1 . . . . 605 . . . 5178 1 504 . 1 1 50 50 GLY N N 15 111.282 . . 1 . . . . 606 . . . 5178 1 505 . 1 1 50 50 GLY H H 1 7.649 . . 1 . . . . 606 . . . 5178 1 506 . 1 1 50 50 GLY CA C 13 44.196 . . 1 . . . . 606 . . . 5178 1 507 . 1 1 50 50 GLY HA3 H 1 3.885 . . 2 . . . . 606 . . . 5178 1 508 . 1 1 50 50 GLY HA2 H 1 4.582 . . 2 . . . . 606 . . . 5178 1 509 . 1 1 50 50 GLY C C 13 171.098 . . 1 . . . . 606 . . . 5178 1 510 . 1 1 51 51 THR N N 15 102.715 . . 1 . . . . 607 . . . 5178 1 511 . 1 1 51 51 THR H H 1 7.344 . . 1 . . . . 607 . . . 5178 1 512 . 1 1 51 51 THR CA C 13 59.203 . . 1 . . . . 607 . . . 5178 1 513 . 1 1 51 51 THR HA H 1 3.273 . . 1 . . . . 607 . . . 5178 1 514 . 1 1 51 51 THR CB C 13 66.637 . . 1 . . . . 607 . . . 5178 1 515 . 1 1 51 51 THR HB H 1 4.003 . . 1 . . . . 607 . . . 5178 1 516 . 1 1 51 51 THR CG2 C 13 20.934 . . 1 . . . . 607 . . . 5178 1 517 . 1 1 51 51 THR HG21 H 1 0.801 . . 1 . . . . 607 . . . 5178 1 518 . 1 1 51 51 THR HG22 H 1 0.801 . . 1 . . . . 607 . . . 5178 1 519 . 1 1 51 51 THR HG23 H 1 0.801 . . 1 . . . . 607 . . . 5178 1 520 . 1 1 51 51 THR C C 13 172.141 . . 1 . . . . 607 . . . 5178 1 521 . 1 1 52 52 THR N N 15 109.005 . . 1 . . . . 608 . . . 5178 1 522 . 1 1 52 52 THR H H 1 6.445 . . 1 . . . . 608 . . . 5178 1 523 . 1 1 52 52 THR CA C 13 59.092 . . 1 . . . . 608 . . . 5178 1 524 . 1 1 52 52 THR HA H 1 4.562 . . 1 . . . . 608 . . . 5178 1 525 . 1 1 52 52 THR CB C 13 71.667 . . 1 . . . . 608 . . . 5178 1 526 . 1 1 52 52 THR HB H 1 3.784 . . 1 . . . . 608 . . . 5178 1 527 . 1 1 52 52 THR CG2 C 13 19.998 . . 1 . . . . 608 . . . 5178 1 528 . 1 1 52 52 THR HG21 H 1 0.886 . . 1 . . . . 608 . . . 5178 1 529 . 1 1 52 52 THR HG22 H 1 0.886 . . 1 . . . . 608 . . . 5178 1 530 . 1 1 52 52 THR HG23 H 1 0.886 . . 1 . . . . 608 . . . 5178 1 531 . 1 1 52 52 THR C C 13 172.413 . . 1 . . . . 608 . . . 5178 1 532 . 1 1 53 53 ALA N N 15 123.654 . . 1 . . . . 609 . . . 5178 1 533 . 1 1 53 53 ALA H H 1 8.521 . . 1 . . . . 609 . . . 5178 1 534 . 1 1 53 53 ALA CA C 13 51.840 . . 1 . . . . 609 . . . 5178 1 535 . 1 1 53 53 ALA HA H 1 4.746 . . 1 . . . . 609 . . . 5178 1 536 . 1 1 53 53 ALA CB C 13 23.438 . . 1 . . . . 609 . . . 5178 1 537 . 1 1 53 53 ALA HB1 H 1 1.445 . . 1 . . . . 609 . . . 5178 1 538 . 1 1 53 53 ALA HB2 H 1 1.445 . . 1 . . . . 609 . . . 5178 1 539 . 1 1 53 53 ALA HB3 H 1 1.445 . . 1 . . . . 609 . . . 5178 1 540 . 1 1 53 53 ALA C C 13 175.454 . . 1 . . . . 609 . . . 5178 1 541 . 1 1 54 54 THR N N 15 118.838 . . 1 . . . . 610 . . . 5178 1 542 . 1 1 54 54 THR H H 1 8.829 . . 1 . . . . 610 . . . 5178 1 543 . 1 1 54 54 THR CA C 13 62.289 . . 1 . . . . 610 . . . 5178 1 544 . 1 1 54 54 THR HA H 1 5.103 . . 1 . . . . 610 . . . 5178 1 545 . 1 1 54 54 THR CB C 13 70.424 . . 1 . . . . 610 . . . 5178 1 546 . 1 1 54 54 THR HB H 1 3.877 . . 1 . . . . 610 . . . 5178 1 547 . 1 1 54 54 THR CG2 C 13 21.109 . . 1 . . . . 610 . . . 5178 1 548 . 1 1 54 54 THR HG21 H 1 1.000 . . 1 . . . . 610 . . . 5178 1 549 . 1 1 54 54 THR HG22 H 1 1.000 . . 1 . . . . 610 . . . 5178 1 550 . 1 1 54 54 THR HG23 H 1 1.000 . . 1 . . . . 610 . . . 5178 1 551 . 1 1 54 54 THR C C 13 173.100 . . 1 . . . . 610 . . . 5178 1 552 . 1 1 55 55 ILE N N 15 130.374 . . 1 . . . . 611 . . . 5178 1 553 . 1 1 55 55 ILE H H 1 9.107 . . 1 . . . . 611 . . . 5178 1 554 . 1 1 55 55 ILE CA C 13 59.273 . . 1 . . . . 611 . . . 5178 1 555 . 1 1 55 55 ILE HA H 1 4.290 . . 1 . . . . 611 . . . 5178 1 556 . 1 1 55 55 ILE CB C 13 37.323 . . 1 . . . . 611 . . . 5178 1 557 . 1 1 55 55 ILE HB H 1 1.777 . . 1 . . . . 611 . . . 5178 1 558 . 1 1 55 55 ILE CG1 C 13 27.442 . . 1 . . . . 611 . . . 5178 1 559 . 1 1 55 55 ILE CD1 C 13 12.025 . . 1 . . . . 611 . . . 5178 1 560 . 1 1 55 55 ILE HD11 H 1 0.559 . . 1 . . . . 611 . . . 5178 1 561 . 1 1 55 55 ILE HD12 H 1 0.559 . . 1 . . . . 611 . . . 5178 1 562 . 1 1 55 55 ILE HD13 H 1 0.559 . . 1 . . . . 611 . . . 5178 1 563 . 1 1 55 55 ILE CG2 C 13 18.550 . . 1 . . . . 611 . . . 5178 1 564 . 1 1 55 55 ILE HG21 H 1 0.948 . . 1 . . . . 611 . . . 5178 1 565 . 1 1 55 55 ILE HG22 H 1 0.948 . . 1 . . . . 611 . . . 5178 1 566 . 1 1 55 55 ILE HG23 H 1 0.948 . . 1 . . . . 611 . . . 5178 1 567 . 1 1 55 55 ILE C C 13 174.514 . . 1 . . . . 611 . . . 5178 1 568 . 1 1 56 56 SER N N 15 121.663 . . 1 . . . . 612 . . . 5178 1 569 . 1 1 56 56 SER H H 1 8.481 . . 1 . . . . 612 . . . 5178 1 570 . 1 1 56 56 SER CA C 13 56.889 . . 1 . . . . 612 . . . 5178 1 571 . 1 1 56 56 SER HA H 1 5.104 . . 1 . . . . 612 . . . 5178 1 572 . 1 1 56 56 SER CB C 13 65.374 . . 1 . . . . 612 . . . 5178 1 573 . 1 1 56 56 SER HB3 H 1 3.805 . . 2 . . . . 612 . . . 5178 1 574 . 1 1 56 56 SER HB2 H 1 3.849 . . 2 . . . . 612 . . . 5178 1 575 . 1 1 56 56 SER C C 13 173.713 . . 1 . . . . 612 . . . 5178 1 576 . 1 1 57 57 GLY N N 15 108.065 . . 1 . . . . 613 . . . 5178 1 577 . 1 1 57 57 GLY H H 1 8.491 . . 1 . . . . 613 . . . 5178 1 578 . 1 1 57 57 GLY CA C 13 46.230 . . 1 . . . . 613 . . . 5178 1 579 . 1 1 57 57 GLY HA3 H 1 3.863 . . 2 . . . . 613 . . . 5178 1 580 . 1 1 57 57 GLY HA2 H 1 4.019 . . 2 . . . . 613 . . . 5178 1 581 . 1 1 57 57 GLY C C 13 175.538 . . 1 . . . . 613 . . . 5178 1 582 . 1 1 58 58 LEU N N 15 119.490 . . 1 . . . . 614 . . . 5178 1 583 . 1 1 58 58 LEU H H 1 8.161 . . 1 . . . . 614 . . . 5178 1 584 . 1 1 58 58 LEU CA C 13 54.327 . . 1 . . . . 614 . . . 5178 1 585 . 1 1 58 58 LEU HA H 1 4.191 . . 1 . . . . 614 . . . 5178 1 586 . 1 1 58 58 LEU CB C 13 41.278 . . 1 . . . . 614 . . . 5178 1 587 . 1 1 58 58 LEU HB3 H 1 1.248 . . 2 . . . . 614 . . . 5178 1 588 . 1 1 58 58 LEU HB2 H 1 1.426 . . 2 . . . . 614 . . . 5178 1 589 . 1 1 58 58 LEU CD1 C 13 25.860 . . 1 . . . . 614 . . . 5178 1 590 . 1 1 58 58 LEU HD11 H 1 0.388 . . 2 . . . . 614 . . . 5178 1 591 . 1 1 58 58 LEU HD12 H 1 0.388 . . 2 . . . . 614 . . . 5178 1 592 . 1 1 58 58 LEU HD13 H 1 0.388 . . 2 . . . . 614 . . . 5178 1 593 . 1 1 58 58 LEU CD2 C 13 20.262 . . 1 . . . . 614 . . . 5178 1 594 . 1 1 58 58 LEU HD21 H 1 0.172 . . 2 . . . . 614 . . . 5178 1 595 . 1 1 58 58 LEU HD22 H 1 0.172 . . 2 . . . . 614 . . . 5178 1 596 . 1 1 58 58 LEU HD23 H 1 0.172 . . 2 . . . . 614 . . . 5178 1 597 . 1 1 58 58 LEU C C 13 176.145 . . 1 . . . . 614 . . . 5178 1 598 . 1 1 59 59 ALA N N 15 125.070 . . 1 . . . . 615 . . . 5178 1 599 . 1 1 59 59 ALA H H 1 8.273 . . 1 . . . . 615 . . . 5178 1 600 . 1 1 59 59 ALA CA C 13 51.419 . . 1 . . . . 615 . . . 5178 1 601 . 1 1 59 59 ALA HA H 1 4.492 . . 1 . . . . 615 . . . 5178 1 602 . 1 1 59 59 ALA CB C 13 20.142 . . 1 . . . . 615 . . . 5178 1 603 . 1 1 59 59 ALA HB1 H 1 1.508 . . 1 . . . . 615 . . . 5178 1 604 . 1 1 59 59 ALA HB2 H 1 1.508 . . 1 . . . . 615 . . . 5178 1 605 . 1 1 59 59 ALA HB3 H 1 1.508 . . 1 . . . . 615 . . . 5178 1 606 . 1 1 59 59 ALA C C 13 177.626 . . 1 . . . . 615 . . . 5178 1 607 . 1 1 60 60 ALA N N 15 123.577 . . 1 . . . . 616 . . . 5178 1 608 . 1 1 60 60 ALA H H 1 8.309 . . 1 . . . . 616 . . . 5178 1 609 . 1 1 60 60 ALA CA C 13 52.108 . . 1 . . . . 616 . . . 5178 1 610 . 1 1 60 60 ALA HA H 1 4.501 . . 1 . . . . 616 . . . 5178 1 611 . 1 1 60 60 ALA CB C 13 20.328 . . 1 . . . . 616 . . . 5178 1 612 . 1 1 60 60 ALA HB1 H 1 1.478 . . 1 . . . . 616 . . . 5178 1 613 . 1 1 60 60 ALA HB2 H 1 1.478 . . 1 . . . . 616 . . . 5178 1 614 . 1 1 60 60 ALA HB3 H 1 1.478 . . 1 . . . . 616 . . . 5178 1 615 . 1 1 60 60 ALA C C 13 178.504 . . 1 . . . . 616 . . . 5178 1 616 . 1 1 61 61 ASP N N 15 121.632 . . 1 . . . . 617 . . . 5178 1 617 . 1 1 61 61 ASP H H 1 8.439 . . 1 . . . . 617 . . . 5178 1 618 . 1 1 61 61 ASP CA C 13 55.747 . . 1 . . . . 617 . . . 5178 1 619 . 1 1 61 61 ASP HA H 1 4.469 . . 1 . . . . 617 . . . 5178 1 620 . 1 1 61 61 ASP CB C 13 39.950 . . 1 . . . . 617 . . . 5178 1 621 . 1 1 61 61 ASP HB3 H 1 2.523 . . 2 . . . . 617 . . . 5178 1 622 . 1 1 61 61 ASP HB2 H 1 2.956 . . 2 . . . . 617 . . . 5178 1 623 . 1 1 61 61 ASP C C 13 175.095 . . 1 . . . . 617 . . . 5178 1 624 . 1 1 62 62 THR N N 15 114.240 . . 1 . . . . 618 . . . 5178 1 625 . 1 1 62 62 THR H H 1 8.111 . . 1 . . . . 618 . . . 5178 1 626 . 1 1 62 62 THR CA C 13 62.219 . . 1 . . . . 618 . . . 5178 1 627 . 1 1 62 62 THR HA H 1 4.426 . . 1 . . . . 618 . . . 5178 1 628 . 1 1 62 62 THR CB C 13 71.896 . . 1 . . . . 618 . . . 5178 1 629 . 1 1 62 62 THR HB H 1 3.673 . . 1 . . . . 618 . . . 5178 1 630 . 1 1 62 62 THR CG2 C 13 19.540 . . 1 . . . . 618 . . . 5178 1 631 . 1 1 62 62 THR HG21 H 1 0.647 . . 1 . . . . 618 . . . 5178 1 632 . 1 1 62 62 THR HG22 H 1 0.647 . . 1 . . . . 618 . . . 5178 1 633 . 1 1 62 62 THR HG23 H 1 0.647 . . 1 . . . . 618 . . . 5178 1 634 . 1 1 62 62 THR C C 13 171.381 . . 1 . . . . 618 . . . 5178 1 635 . 1 1 63 63 SER N N 15 119.086 . . 1 . . . . 619 . . . 5178 1 636 . 1 1 63 63 SER H H 1 8.045 . . 1 . . . . 619 . . . 5178 1 637 . 1 1 63 63 SER CA C 13 57.801 . . 1 . . . . 619 . . . 5178 1 638 . 1 1 63 63 SER HA H 1 5.162 . . 1 . . . . 619 . . . 5178 1 639 . 1 1 63 63 SER CB C 13 64.533 . . 1 . . . . 619 . . . 5178 1 640 . 1 1 63 63 SER HB3 H 1 3.617 . . 2 . . . . 619 . . . 5178 1 641 . 1 1 63 63 SER HB2 H 1 3.714 . . 2 . . . . 619 . . . 5178 1 642 . 1 1 63 63 SER C C 13 173.059 . . 1 . . . . 619 . . . 5178 1 643 . 1 1 64 64 TYR N N 15 124.399 . . 1 . . . . 620 . . . 5178 1 644 . 1 1 64 64 TYR H H 1 9.016 . . 1 . . . . 620 . . . 5178 1 645 . 1 1 64 64 TYR CA C 13 57.679 . . 1 . . . . 620 . . . 5178 1 646 . 1 1 64 64 TYR HA H 1 4.692 . . 1 . . . . 620 . . . 5178 1 647 . 1 1 64 64 TYR CB C 13 43.861 . . 1 . . . . 620 . . . 5178 1 648 . 1 1 64 64 TYR HB3 H 1 2.440 . . 1 . . . . 620 . . . 5178 1 649 . 1 1 64 64 TYR HB2 H 1 2.440 . . 1 . . . . 620 . . . 5178 1 650 . 1 1 64 64 TYR HD1 H 1 7.147 . . 2 . . . . 620 . . . 5178 1 651 . 1 1 64 64 TYR HE1 H 1 6.944 . . 2 . . . . 620 . . . 5178 1 652 . 1 1 64 64 TYR C C 13 175.193 . . 1 . . . . 620 . . . 5178 1 653 . 1 1 65 65 THR N N 15 117.594 . . 1 . . . . 621 . . . 5178 1 654 . 1 1 65 65 THR H H 1 8.558 . . 1 . . . . 621 . . . 5178 1 655 . 1 1 65 65 THR CA C 13 61.587 . . 1 . . . . 621 . . . 5178 1 656 . 1 1 65 65 THR HA H 1 5.193 . . 1 . . . . 621 . . . 5178 1 657 . 1 1 65 65 THR CB C 13 71.195 . . 1 . . . . 621 . . . 5178 1 658 . 1 1 65 65 THR HB H 1 3.844 . . 1 . . . . 621 . . . 5178 1 659 . 1 1 65 65 THR CG2 C 13 21.976 . . 1 . . . . 621 . . . 5178 1 660 . 1 1 65 65 THR HG21 H 1 1.109 . . 1 . . . . 621 . . . 5178 1 661 . 1 1 65 65 THR HG22 H 1 1.109 . . 1 . . . . 621 . . . 5178 1 662 . 1 1 65 65 THR HG23 H 1 1.109 . . 1 . . . . 621 . . . 5178 1 663 . 1 1 65 65 THR C C 13 173.359 . . 1 . . . . 621 . . . 5178 1 664 . 1 1 66 66 PHE N N 15 125.936 . . 1 . . . . 622 . . . 5178 1 665 . 1 1 66 66 PHE H H 1 9.293 . . 1 . . . . 622 . . . 5178 1 666 . 1 1 66 66 PHE CA C 13 56.658 . . 1 . . . . 622 . . . 5178 1 667 . 1 1 66 66 PHE HA H 1 6.072 . . 1 . . . . 622 . . . 5178 1 668 . 1 1 66 66 PHE CB C 13 43.113 . . 1 . . . . 622 . . . 5178 1 669 . 1 1 66 66 PHE HB3 H 1 2.683 . . 2 . . . . 622 . . . 5178 1 670 . 1 1 66 66 PHE HB2 H 1 2.946 . . 2 . . . . 622 . . . 5178 1 671 . 1 1 66 66 PHE HD1 H 1 7.142 . . 2 . . . . 622 . . . 5178 1 672 . 1 1 66 66 PHE HE1 H 1 6.955 . . 2 . . . . 622 . . . 5178 1 673 . 1 1 66 66 PHE HZ H 1 6.670 . . 1 . . . . 622 . . . 5178 1 674 . 1 1 66 66 PHE C C 13 175.246 . . 1 . . . . 622 . . . 5178 1 675 . 1 1 67 67 THR N N 15 108.107 . . 1 . . . . 623 . . . 5178 1 676 . 1 1 67 67 THR H H 1 8.399 . . 1 . . . . 623 . . . 5178 1 677 . 1 1 67 67 THR CA C 13 60.465 . . 1 . . . . 623 . . . 5178 1 678 . 1 1 67 67 THR HA H 1 4.323 . . 1 . . . . 623 . . . 5178 1 679 . 1 1 67 67 THR CB C 13 74.842 . . 1 . . . . 623 . . . 5178 1 680 . 1 1 67 67 THR HB H 1 3.918 . . 1 . . . . 623 . . . 5178 1 681 . 1 1 67 67 THR CG2 C 13 23.617 . . 1 . . . . 623 . . . 5178 1 682 . 1 1 67 67 THR HG21 H 1 1.122 . . 1 . . . . 623 . . . 5178 1 683 . 1 1 67 67 THR HG22 H 1 1.122 . . 1 . . . . 623 . . . 5178 1 684 . 1 1 67 67 THR HG23 H 1 1.122 . . 1 . . . . 623 . . . 5178 1 685 . 1 1 67 67 THR C C 13 172.492 . . 1 . . . . 623 . . . 5178 1 686 . 1 1 68 68 VAL N N 15 117.158 . . 1 . . . . 624 . . . 5178 1 687 . 1 1 68 68 VAL H H 1 8.356 . . 1 . . . . 624 . . . 5178 1 688 . 1 1 68 68 VAL CA C 13 59.984 . . 1 . . . . 624 . . . 5178 1 689 . 1 1 68 68 VAL HA H 1 5.339 . . 1 . . . . 624 . . . 5178 1 690 . 1 1 68 68 VAL CB C 13 35.413 . . 1 . . . . 624 . . . 5178 1 691 . 1 1 68 68 VAL HB H 1 1.061 . . 1 . . . . 624 . . . 5178 1 692 . 1 1 68 68 VAL HG21 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 693 . 1 1 68 68 VAL HG22 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 694 . 1 1 68 68 VAL HG23 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 695 . 1 1 68 68 VAL CG1 C 13 21.634 . . 1 . . . . 624 . . . 5178 1 696 . 1 1 68 68 VAL HG11 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 697 . 1 1 68 68 VAL HG12 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 698 . 1 1 68 68 VAL HG13 H 1 -0.030 . . 1 . . . . 624 . . . 5178 1 699 . 1 1 68 68 VAL C C 13 174.621 . . 1 . . . . 624 . . . 5178 1 700 . 1 1 69 69 LYS N N 15 122.245 . . 1 . . . . 625 . . . 5178 1 701 . 1 1 69 69 LYS H H 1 8.893 . . 1 . . . . 625 . . . 5178 1 702 . 1 1 69 69 LYS CA C 13 55.337 . . 1 . . . . 625 . . . 5178 1 703 . 1 1 69 69 LYS HA H 1 4.560 . . 1 . . . . 625 . . . 5178 1 704 . 1 1 69 69 LYS CB C 13 37.032 . . 1 . . . . 625 . . . 5178 1 705 . 1 1 69 69 LYS HB3 H 1 1.659 . . 2 . . . . 625 . . . 5178 1 706 . 1 1 69 69 LYS HB2 H 1 2.011 . . 2 . . . . 625 . . . 5178 1 707 . 1 1 69 69 LYS CG C 13 26.511 . . 1 . . . . 625 . . . 5178 1 708 . 1 1 69 69 LYS HG3 H 1 1.099 . . 2 . . . . 625 . . . 5178 1 709 . 1 1 69 69 LYS HG2 H 1 1.228 . . 2 . . . . 625 . . . 5178 1 710 . 1 1 69 69 LYS CD C 13 29.300 . . 1 . . . . 625 . . . 5178 1 711 . 1 1 69 69 LYS HD3 H 1 1.519 . . 2 . . . . 625 . . . 5178 1 712 . 1 1 69 69 LYS HD2 H 1 1.858 . . 2 . . . . 625 . . . 5178 1 713 . 1 1 69 69 LYS CE C 13 42.555 . . 1 . . . . 625 . . . 5178 1 714 . 1 1 69 69 LYS HE3 H 1 2.500 . . 2 . . . . 625 . . . 5178 1 715 . 1 1 69 69 LYS HE2 H 1 2.573 . . 2 . . . . 625 . . . 5178 1 716 . 1 1 69 69 LYS C C 13 175.188 . . 1 . . . . 625 . . . 5178 1 717 . 1 1 70 70 ALA N N 15 124.580 . . 1 . . . . 626 . . . 5178 1 718 . 1 1 70 70 ALA H H 1 8.949 . . 1 . . . . 626 . . . 5178 1 719 . 1 1 70 70 ALA CA C 13 50.943 . . 1 . . . . 626 . . . 5178 1 720 . 1 1 70 70 ALA HA H 1 4.746 . . 1 . . . . 626 . . . 5178 1 721 . 1 1 70 70 ALA CB C 13 22.492 . . 1 . . . . 626 . . . 5178 1 722 . 1 1 70 70 ALA HB1 H 1 1.466 . . 1 . . . . 626 . . . 5178 1 723 . 1 1 70 70 ALA HB2 H 1 1.466 . . 1 . . . . 626 . . . 5178 1 724 . 1 1 70 70 ALA HB3 H 1 1.466 . . 1 . . . . 626 . . . 5178 1 725 . 1 1 70 70 ALA C C 13 175.677 . . 1 . . . . 626 . . . 5178 1 726 . 1 1 71 71 LYS N N 15 118.863 . . 1 . . . . 627 . . . 5178 1 727 . 1 1 71 71 LYS H H 1 8.209 . . 1 . . . . 627 . . . 5178 1 728 . 1 1 71 71 LYS CA C 13 54.281 . . 1 . . . . 627 . . . 5178 1 729 . 1 1 71 71 LYS HA H 1 5.480 . . 1 . . . . 627 . . . 5178 1 730 . 1 1 71 71 LYS CB C 13 36.046 . . 1 . . . . 627 . . . 5178 1 731 . 1 1 71 71 LYS HB3 H 1 1.503 . . 2 . . . . 627 . . . 5178 1 732 . 1 1 71 71 LYS HB2 H 1 1.591 . . 2 . . . . 627 . . . 5178 1 733 . 1 1 71 71 LYS CG C 13 23.300 . . 1 . . . . 627 . . . 5178 1 734 . 1 1 71 71 LYS HG3 H 1 1.195 . . 2 . . . . 627 . . . 5178 1 735 . 1 1 71 71 LYS HG2 H 1 1.300 . . 2 . . . . 627 . . . 5178 1 736 . 1 1 71 71 LYS CD C 13 29.776 . . 1 . . . . 627 . . . 5178 1 737 . 1 1 71 71 LYS HD3 H 1 2.048 . . 2 . . . . 627 . . . 5178 1 738 . 1 1 71 71 LYS HD2 H 1 2.164 . . 2 . . . . 627 . . . 5178 1 739 . 1 1 71 71 LYS CE C 13 41.469 . . 1 . . . . 627 . . . 5178 1 740 . 1 1 71 71 LYS HE3 H 1 2.665 . . 2 . . . . 627 . . . 5178 1 741 . 1 1 71 71 LYS HE2 H 1 2.804 . . 2 . . . . 627 . . . 5178 1 742 . 1 1 71 71 LYS C C 13 175.107 . . 1 . . . . 627 . . . 5178 1 743 . 1 1 72 72 ASP N N 15 120.425 . . 1 . . . . 628 . . . 5178 1 744 . 1 1 72 72 ASP H H 1 8.084 . . 1 . . . . 628 . . . 5178 1 745 . 1 1 72 72 ASP CA C 13 51.770 . . 1 . . . . 628 . . . 5178 1 746 . 1 1 72 72 ASP HA H 1 5.286 . . 1 . . . . 628 . . . 5178 1 747 . 1 1 72 72 ASP CB C 13 43.284 . . 1 . . . . 628 . . . 5178 1 748 . 1 1 72 72 ASP HB3 H 1 2.429 . . 2 . . . . 628 . . . 5178 1 749 . 1 1 72 72 ASP HB2 H 1 3.345 . . 2 . . . . 628 . . . 5178 1 750 . 1 1 72 72 ASP C C 13 178.313 . . 1 . . . . 628 . . . 5178 1 751 . 1 1 73 73 ALA N N 15 120.174 . . 1 . . . . 629 . . . 5178 1 752 . 1 1 73 73 ALA H H 1 8.370 . . 1 . . . . 629 . . . 5178 1 753 . 1 1 73 73 ALA CA C 13 54.224 . . 1 . . . . 629 . . . 5178 1 754 . 1 1 73 73 ALA HA H 1 4.132 . . 1 . . . . 629 . . . 5178 1 755 . 1 1 73 73 ALA CB C 13 18.389 . . 1 . . . . 629 . . . 5178 1 756 . 1 1 73 73 ALA HB1 H 1 1.447 . . 1 . . . . 629 . . . 5178 1 757 . 1 1 73 73 ALA HB2 H 1 1.447 . . 1 . . . . 629 . . . 5178 1 758 . 1 1 73 73 ALA HB3 H 1 1.447 . . 1 . . . . 629 . . . 5178 1 759 . 1 1 73 73 ALA C C 13 178.327 . . 1 . . . . 629 . . . 5178 1 760 . 1 1 74 74 ALA N N 15 120.231 . . 1 . . . . 630 . . . 5178 1 761 . 1 1 74 74 ALA H H 1 7.900 . . 1 . . . . 630 . . . 5178 1 762 . 1 1 74 74 ALA CA C 13 51.736 . . 1 . . . . 630 . . . 5178 1 763 . 1 1 74 74 ALA HA H 1 4.437 . . 1 . . . . 630 . . . 5178 1 764 . 1 1 74 74 ALA CB C 13 19.151 . . 1 . . . . 630 . . . 5178 1 765 . 1 1 74 74 ALA HB1 H 1 1.417 . . 1 . . . . 630 . . . 5178 1 766 . 1 1 74 74 ALA HB2 H 1 1.417 . . 1 . . . . 630 . . . 5178 1 767 . 1 1 74 74 ALA HB3 H 1 1.417 . . 1 . . . . 630 . . . 5178 1 768 . 1 1 74 74 ALA C C 13 177.558 . . 1 . . . . 630 . . . 5178 1 769 . 1 1 75 75 GLY N N 15 106.794 . . 1 . . . . 631 . . . 5178 1 770 . 1 1 75 75 GLY H H 1 8.015 . . 1 . . . . 631 . . . 5178 1 771 . 1 1 75 75 GLY CA C 13 45.388 . . 1 . . . . 631 . . . 5178 1 772 . 1 1 75 75 GLY HA3 H 1 3.541 . . 2 . . . . 631 . . . 5178 1 773 . 1 1 75 75 GLY HA2 H 1 4.266 . . 2 . . . . 631 . . . 5178 1 774 . 1 1 75 75 GLY C C 13 174.885 . . 1 . . . . 631 . . . 5178 1 775 . 1 1 76 76 ASN N N 15 120.990 . . 1 . . . . 632 . . . 5178 1 776 . 1 1 76 76 ASN H H 1 8.944 . . 1 . . . . 632 . . . 5178 1 777 . 1 1 76 76 ASN CA C 13 53.853 . . 1 . . . . 632 . . . 5178 1 778 . 1 1 76 76 ASN HA H 1 4.744 . . 1 . . . . 632 . . . 5178 1 779 . 1 1 76 76 ASN CB C 13 39.003 . . 1 . . . . 632 . . . 5178 1 780 . 1 1 76 76 ASN HB3 H 1 2.558 . . 2 . . . . 632 . . . 5178 1 781 . 1 1 76 76 ASN HB2 H 1 3.069 . . 2 . . . . 632 . . . 5178 1 782 . 1 1 76 76 ASN C C 13 174.580 . . 1 . . . . 632 . . . 5178 1 783 . 1 1 77 77 VAL N N 15 116.648 . . 1 . . . . 633 . . . 5178 1 784 . 1 1 77 77 VAL H H 1 8.213 . . 1 . . . . 633 . . . 5178 1 785 . 1 1 77 77 VAL CA C 13 59.694 . . 1 . . . . 633 . . . 5178 1 786 . 1 1 77 77 VAL HA H 1 5.337 . . 1 . . . . 633 . . . 5178 1 787 . 1 1 77 77 VAL CB C 13 34.869 . . 1 . . . . 633 . . . 5178 1 788 . 1 1 77 77 VAL HB H 1 2.086 . . 1 . . . . 633 . . . 5178 1 789 . 1 1 77 77 VAL CG2 C 13 20.304 . . 1 . . . . 633 . . . 5178 1 790 . 1 1 77 77 VAL HG21 H 1 0.997 . . 2 . . . . 633 . . . 5178 1 791 . 1 1 77 77 VAL HG22 H 1 0.997 . . 2 . . . . 633 . . . 5178 1 792 . 1 1 77 77 VAL HG23 H 1 0.997 . . 2 . . . . 633 . . . 5178 1 793 . 1 1 77 77 VAL CG1 C 13 22.144 . . 1 . . . . 633 . . . 5178 1 794 . 1 1 77 77 VAL HG11 H 1 1.110 . . 2 . . . . 633 . . . 5178 1 795 . 1 1 77 77 VAL HG12 H 1 1.110 . . 2 . . . . 633 . . . 5178 1 796 . 1 1 77 77 VAL HG13 H 1 1.110 . . 2 . . . . 633 . . . 5178 1 797 . 1 1 77 77 VAL C C 13 176.381 . . 1 . . . . 633 . . . 5178 1 798 . 1 1 78 78 SER N N 15 119.619 . . 1 . . . . 634 . . . 5178 1 799 . 1 1 78 78 SER H H 1 9.068 . . 1 . . . . 634 . . . 5178 1 800 . 1 1 78 78 SER CA C 13 58.149 . . 1 . . . . 634 . . . 5178 1 801 . 1 1 78 78 SER HA H 1 4.440 . . 1 . . . . 634 . . . 5178 1 802 . 1 1 78 78 SER CB C 13 67.342 . . 1 . . . . 634 . . . 5178 1 803 . 1 1 78 78 SER HB3 H 1 3.598 . . 2 . . . . 634 . . . 5178 1 804 . 1 1 78 78 SER HB2 H 1 4.241 . . 2 . . . . 634 . . . 5178 1 805 . 1 1 78 78 SER C C 13 174.489 . . 1 . . . . 634 . . . 5178 1 806 . 1 1 79 79 ALA N N 15 119.449 . . 1 . . . . 635 . . . 5178 1 807 . 1 1 79 79 ALA H H 1 8.451 . . 1 . . . . 635 . . . 5178 1 808 . 1 1 79 79 ALA CA C 13 52.190 . . 1 . . . . 635 . . . 5178 1 809 . 1 1 79 79 ALA HA H 1 4.408 . . 1 . . . . 635 . . . 5178 1 810 . 1 1 79 79 ALA CB C 13 19.160 . . 1 . . . . 635 . . . 5178 1 811 . 1 1 79 79 ALA HB1 H 1 1.520 . . 1 . . . . 635 . . . 5178 1 812 . 1 1 79 79 ALA HB2 H 1 1.520 . . 1 . . . . 635 . . . 5178 1 813 . 1 1 79 79 ALA HB3 H 1 1.520 . . 1 . . . . 635 . . . 5178 1 814 . 1 1 79 79 ALA C C 13 177.643 . . 1 . . . . 635 . . . 5178 1 815 . 1 1 80 80 ALA N N 15 122.249 . . 1 . . . . 636 . . . 5178 1 816 . 1 1 80 80 ALA H H 1 8.518 . . 1 . . . . 636 . . . 5178 1 817 . 1 1 80 80 ALA CA C 13 52.714 . . 1 . . . . 636 . . . 5178 1 818 . 1 1 80 80 ALA HA H 1 4.244 . . 1 . . . . 636 . . . 5178 1 819 . 1 1 80 80 ALA CB C 13 19.537 . . 1 . . . . 636 . . . 5178 1 820 . 1 1 80 80 ALA HB1 H 1 1.398 . . 1 . . . . 636 . . . 5178 1 821 . 1 1 80 80 ALA HB2 H 1 1.398 . . 1 . . . . 636 . . . 5178 1 822 . 1 1 80 80 ALA HB3 H 1 1.398 . . 1 . . . . 636 . . . 5178 1 823 . 1 1 80 80 ALA C C 13 178.807 . . 1 . . . . 636 . . . 5178 1 824 . 1 1 81 81 SER N N 15 113.238 . . 1 . . . . 637 . . . 5178 1 825 . 1 1 81 81 SER H H 1 8.316 . . 1 . . . . 637 . . . 5178 1 826 . 1 1 81 81 SER CA C 13 58.502 . . 1 . . . . 637 . . . 5178 1 827 . 1 1 81 81 SER HA H 1 4.572 . . 1 . . . . 637 . . . 5178 1 828 . 1 1 81 81 SER CB C 13 66.216 . . 1 . . . . 637 . . . 5178 1 829 . 1 1 81 81 SER HB3 H 1 3.745 . . 2 . . . . 637 . . . 5178 1 830 . 1 1 81 81 SER HB2 H 1 4.106 . . 2 . . . . 637 . . . 5178 1 831 . 1 1 81 81 SER C C 13 172.713 . . 1 . . . . 637 . . . 5178 1 832 . 1 1 82 82 ASN N N 15 113.881 . . 1 . . . . 638 . . . 5178 1 833 . 1 1 82 82 ASN H H 1 8.269 . . 1 . . . . 638 . . . 5178 1 834 . 1 1 82 82 ASN CA C 13 55.276 . . 1 . . . . 638 . . . 5178 1 835 . 1 1 82 82 ASN HA H 1 4.508 . . 1 . . . . 638 . . . 5178 1 836 . 1 1 82 82 ASN CB C 13 37.955 . . 1 . . . . 638 . . . 5178 1 837 . 1 1 82 82 ASN HB2 H 1 2.860 . . 2 . . . . 638 . . . 5178 1 838 . 1 1 82 82 ASN C C 13 173.716 . . 1 . . . . 638 . . . 5178 1 839 . 1 1 83 83 ALA N N 15 124.751 . . 1 . . . . 639 . . . 5178 1 840 . 1 1 83 83 ALA H H 1 8.543 . . 1 . . . . 639 . . . 5178 1 841 . 1 1 83 83 ALA CA C 13 50.690 . . 1 . . . . 639 . . . 5178 1 842 . 1 1 83 83 ALA HA H 1 5.238 . . 1 . . . . 639 . . . 5178 1 843 . 1 1 83 83 ALA CB C 13 20.487 . . 1 . . . . 639 . . . 5178 1 844 . 1 1 83 83 ALA HB1 H 1 1.224 . . 1 . . . . 639 . . . 5178 1 845 . 1 1 83 83 ALA HB2 H 1 1.224 . . 1 . . . . 639 . . . 5178 1 846 . 1 1 83 83 ALA HB3 H 1 1.224 . . 1 . . . . 639 . . . 5178 1 847 . 1 1 83 83 ALA C C 13 178.767 . . 1 . . . . 639 . . . 5178 1 848 . 1 1 84 84 VAL N N 15 120.908 . . 1 . . . . 640 . . . 5178 1 849 . 1 1 84 84 VAL H H 1 8.850 . . 1 . . . . 640 . . . 5178 1 850 . 1 1 84 84 VAL CA C 13 60.886 . . 1 . . . . 640 . . . 5178 1 851 . 1 1 84 84 VAL HA H 1 4.606 . . 1 . . . . 640 . . . 5178 1 852 . 1 1 84 84 VAL CB C 13 34.869 . . 1 . . . . 640 . . . 5178 1 853 . 1 1 84 84 VAL HB H 1 1.925 . . 1 . . . . 640 . . . 5178 1 854 . 1 1 84 84 VAL CG1 C 13 21.803 . . 1 . . . . 640 . . . 5178 1 855 . 1 1 84 84 VAL HG11 H 1 0.949 . . 2 . . . . 640 . . . 5178 1 856 . 1 1 84 84 VAL HG12 H 1 0.949 . . 2 . . . . 640 . . . 5178 1 857 . 1 1 84 84 VAL HG13 H 1 0.949 . . 2 . . . . 640 . . . 5178 1 858 . 1 1 84 84 VAL C C 13 174.281 . . 1 . . . . 640 . . . 5178 1 859 . 1 1 85 85 SER N N 15 122.866 . . 1 . . . . 641 . . . 5178 1 860 . 1 1 85 85 SER H H 1 8.733 . . 1 . . . . 641 . . . 5178 1 861 . 1 1 85 85 SER CA C 13 57.089 . . 1 . . . . 641 . . . 5178 1 862 . 1 1 85 85 SER HA H 1 5.747 . . 1 . . . . 641 . . . 5178 1 863 . 1 1 85 85 SER CB C 13 64.504 . . 1 . . . . 641 . . . 5178 1 864 . 1 1 85 85 SER HB3 H 1 3.764 . . 2 . . . . 641 . . . 5178 1 865 . 1 1 85 85 SER HB2 H 1 3.867 . . 2 . . . . 641 . . . 5178 1 866 . 1 1 85 85 SER C C 13 174.106 . . 1 . . . . 641 . . . 5178 1 867 . 1 1 86 86 VAL N N 15 124.490 . . 1 . . . . 642 . . . 5178 1 868 . 1 1 86 86 VAL H H 1 9.186 . . 1 . . . . 642 . . . 5178 1 869 . 1 1 86 86 VAL CA C 13 60.634 . . 1 . . . . 642 . . . 5178 1 870 . 1 1 86 86 VAL HA H 1 4.591 . . 1 . . . . 642 . . . 5178 1 871 . 1 1 86 86 VAL CB C 13 36.407 . . 1 . . . . 642 . . . 5178 1 872 . 1 1 86 86 VAL HB H 1 2.210 . . 1 . . . . 642 . . . 5178 1 873 . 1 1 86 86 VAL CG2 C 13 20.984 . . 1 . . . . 642 . . . 5178 1 874 . 1 1 86 86 VAL HG21 H 1 1.102 . . 2 . . . . 642 . . . 5178 1 875 . 1 1 86 86 VAL HG22 H 1 1.102 . . 2 . . . . 642 . . . 5178 1 876 . 1 1 86 86 VAL HG23 H 1 1.102 . . 2 . . . . 642 . . . 5178 1 877 . 1 1 86 86 VAL CG1 C 13 21.526 . . 1 . . . . 642 . . . 5178 1 878 . 1 1 86 86 VAL HG11 H 1 1.077 . . 2 . . . . 642 . . . 5178 1 879 . 1 1 86 86 VAL HG12 H 1 1.077 . . 2 . . . . 642 . . . 5178 1 880 . 1 1 86 86 VAL HG13 H 1 1.077 . . 2 . . . . 642 . . . 5178 1 881 . 1 1 86 86 VAL C C 13 174.832 . . 1 . . . . 642 . . . 5178 1 882 . 1 1 87 87 LYS N N 15 127.059 . . 1 . . . . 643 . . . 5178 1 883 . 1 1 87 87 LYS H H 1 8.523 . . 1 . . . . 643 . . . 5178 1 884 . 1 1 87 87 LYS CA C 13 54.844 . . 1 . . . . 643 . . . 5178 1 885 . 1 1 87 87 LYS HA H 1 5.366 . . 1 . . . . 643 . . . 5178 1 886 . 1 1 87 87 LYS CB C 13 34.638 . . 1 . . . . 643 . . . 5178 1 887 . 1 1 87 87 LYS HB3 H 1 1.668 . . 2 . . . . 643 . . . 5178 1 888 . 1 1 87 87 LYS HB2 H 1 1.911 . . 2 . . . . 643 . . . 5178 1 889 . 1 1 87 87 LYS CG C 13 24.526 . . 1 . . . . 643 . . . 5178 1 890 . 1 1 87 87 LYS HG3 H 1 1.635 . . 2 . . . . 643 . . . 5178 1 891 . 1 1 87 87 LYS HG2 H 1 1.348 . . 2 . . . . 643 . . . 5178 1 892 . 1 1 87 87 LYS CD C 13 29.370 . . 1 . . . . 643 . . . 5178 1 893 . 1 1 87 87 LYS CE C 13 42.176 . . 1 . . . . 643 . . . 5178 1 894 . 1 1 87 87 LYS HE3 H 1 2.912 . . 1 . . . . 643 . . . 5178 1 895 . 1 1 87 87 LYS HE2 H 1 2.912 . . 1 . . . . 643 . . . 5178 1 896 . 1 1 87 87 LYS C C 13 176.688 . . 1 . . . . 643 . . . 5178 1 897 . 1 1 88 88 THR N N 15 123.642 . . 1 . . . . 644 . . . 5178 1 898 . 1 1 88 88 THR H H 1 8.912 . . 1 . . . . 644 . . . 5178 1 899 . 1 1 88 88 THR CA C 13 62.589 . . 1 . . . . 644 . . . 5178 1 900 . 1 1 88 88 THR HA H 1 4.253 . . 1 . . . . 644 . . . 5178 1 901 . 1 1 88 88 THR CB C 13 70.615 . . 1 . . . . 644 . . . 5178 1 902 . 1 1 88 88 THR HB H 1 4.852 . . 1 . . . . 644 . . . 5178 1 903 . 1 1 88 88 THR CG2 C 13 23.331 . . 1 . . . . 644 . . . 5178 1 904 . 1 1 88 88 THR HG21 H 1 1.280 . . 1 . . . . 644 . . . 5178 1 905 . 1 1 88 88 THR HG22 H 1 1.280 . . 1 . . . . 644 . . . 5178 1 906 . 1 1 88 88 THR HG23 H 1 1.280 . . 1 . . . . 644 . . . 5178 1 stop_ save_