data_26300 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26300 _Entry.Title ; The structure of SeviL, a GM1b/asialo-GM1 binding R-type lectin from the mussel Mytilisepta virgata ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-01 _Entry.Accession_date 2020-10-05 _Entry.Last_release_date 2020-10-05 _Entry.Original_release_date 2020-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.10.3 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kenichi Kamata . . . . 26300 2 Kenji Mizutani . . . . 26300 3 Katsuya Takahashi . . . . 26300 4 Roberta Marchetti . . . . 26300 5 Alba Silipo . . . . 26300 6 Christine Addy . . . . 26300 7 Sam-Yong Park . . . . 26300 8 Yuki Fujii . . . . 26300 9 Hideaki Fujita . . . . 26300 10 Tsuyoshi Konuma . . . . 26300 11 Takahisa Ikegami . . . . 26300 12 Yasuhiro Ozeki . . . . 26300 13 Jeremy Tame . R.H. . . 26300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 26300 '15N chemical shifts' 114 26300 '1H chemical shifts' 114 26300 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-12-22 . original BMRB . 26300 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26300 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33328520 _Citation.DOI 10.1038/s41598-020-78926-7 _Citation.Full_citation . _Citation.Title ; The structure of SeviL, a GM1b/asialo-GM1 binding R-type lectin from the mussel Mytilisepta virgata ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 22102 _Citation.Page_last 22102 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kenichi Kamata . . . . 26300 1 2 Kenji Mizutani . . . . 26300 1 3 Katsuya Takahashi . . . . 26300 1 4 Roberta Marchetti . . . . 26300 1 5 Alba Silipo . . . . 26300 1 6 Christine Addy . . . . 26300 1 7 Sam-Yong Park . . . . 26300 1 8 Yuki Fujii . . . . 26300 1 9 Hideaki Fujita . . . . 26300 1 10 Tsuyoshi Konuma . . . . 26300 1 11 Takahisa Ikegami . . . . 26300 1 12 Yasuhiro Ozeki . . . . 26300 1 13 Jeremy Tame . R.H. . . 26300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26300 _Assembly.ID 1 _Assembly.Name 'SeviL dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $entity_1 . . yes native no no . . . 26300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26300 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSSVTIGKCYIQNRENG GRAFYNLGRKDLGIFTGKMY DDQIWSFQKSDTPGYYTIGR ESKFLQYNGEQVIMSDIEQD TTLWSLEEVPEDKGFYRLLN KVHKAYLDYNGGDLVANKHQ TESEKWILFKAY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The three N-terminal residues, GSH, represent the remaining non-native residues after cleaving the His-tag. The sequence number 1 starts with Met. ; _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 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 26300 1 2 . SER . 26300 1 3 . HIS . 26300 1 4 . MET . 26300 1 5 . SER . 26300 1 6 3 SER . 26300 1 7 4 VAL . 26300 1 8 5 THR . 26300 1 9 6 ILE . 26300 1 10 7 GLY . 26300 1 11 8 LYS . 26300 1 12 9 CYS . 26300 1 13 10 TYR . 26300 1 14 11 ILE . 26300 1 15 12 GLN . 26300 1 16 13 ASN . 26300 1 17 14 ARG . 26300 1 18 15 GLU . 26300 1 19 16 ASN . 26300 1 20 17 GLY . 26300 1 21 18 GLY . 26300 1 22 19 ARG . 26300 1 23 20 ALA . 26300 1 24 21 PHE . 26300 1 25 22 TYR . 26300 1 26 23 ASN . 26300 1 27 24 LEU . 26300 1 28 25 GLY . 26300 1 29 26 ARG . 26300 1 30 27 LYS . 26300 1 31 28 ASP . 26300 1 32 29 LEU . 26300 1 33 30 GLY . 26300 1 34 31 ILE . 26300 1 35 32 PHE . 26300 1 36 33 THR . 26300 1 37 34 GLY . 26300 1 38 35 LYS . 26300 1 39 36 MET . 26300 1 40 37 TYR . 26300 1 41 38 ASP . 26300 1 42 39 ASP . 26300 1 43 40 GLN . 26300 1 44 41 ILE . 26300 1 45 42 TRP . 26300 1 46 43 SER . 26300 1 47 44 PHE . 26300 1 48 45 GLN . 26300 1 49 46 LYS . 26300 1 50 47 SER . 26300 1 51 48 ASP . 26300 1 52 49 THR . 26300 1 53 50 PRO . 26300 1 54 51 GLY . 26300 1 55 52 TYR . 26300 1 56 53 TYR . 26300 1 57 54 THR . 26300 1 58 55 ILE . 26300 1 59 56 GLY . 26300 1 60 57 ARG . 26300 1 61 58 GLU . 26300 1 62 59 SER . 26300 1 63 60 LYS . 26300 1 64 61 PHE . 26300 1 65 62 LEU . 26300 1 66 63 GLN . 26300 1 67 64 TYR . 26300 1 68 65 ASN . 26300 1 69 66 GLY . 26300 1 70 67 GLU . 26300 1 71 68 GLN . 26300 1 72 69 VAL . 26300 1 73 70 ILE . 26300 1 74 71 MET . 26300 1 75 72 SER . 26300 1 76 73 ASP . 26300 1 77 74 ILE . 26300 1 78 75 GLU . 26300 1 79 76 GLN . 26300 1 80 77 ASP . 26300 1 81 78 THR . 26300 1 82 79 THR . 26300 1 83 80 LEU . 26300 1 84 81 TRP . 26300 1 85 82 SER . 26300 1 86 83 LEU . 26300 1 87 84 GLU . 26300 1 88 85 GLU . 26300 1 89 86 VAL . 26300 1 90 87 PRO . 26300 1 91 88 GLU . 26300 1 92 89 ASP . 26300 1 93 90 LYS . 26300 1 94 91 GLY . 26300 1 95 92 PHE . 26300 1 96 93 TYR . 26300 1 97 94 ARG . 26300 1 98 95 LEU . 26300 1 99 96 LEU . 26300 1 100 97 ASN . 26300 1 101 98 LYS . 26300 1 102 99 VAL . 26300 1 103 100 HIS . 26300 1 104 101 LYS . 26300 1 105 102 ALA . 26300 1 106 103 TYR . 26300 1 107 104 LEU . 26300 1 108 105 ASP . 26300 1 109 106 TYR . 26300 1 110 107 ASN . 26300 1 111 108 GLY . 26300 1 112 109 GLY . 26300 1 113 110 ASP . 26300 1 114 111 LEU . 26300 1 115 112 VAL . 26300 1 116 113 ALA . 26300 1 117 114 ASN . 26300 1 118 115 LYS . 26300 1 119 116 HIS . 26300 1 120 117 GLN . 26300 1 121 118 THR . 26300 1 122 119 GLU . 26300 1 123 120 SER . 26300 1 124 121 GLU . 26300 1 125 122 LYS . 26300 1 126 123 TRP . 26300 1 127 124 ILE . 26300 1 128 125 LEU . 26300 1 129 126 PHE . 26300 1 130 127 LYS . 26300 1 131 128 ALA . 26300 1 132 129 TYR . 26300 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26300 1 . SER 2 2 26300 1 . HIS 3 3 26300 1 . MET 4 4 26300 1 . SER 5 5 26300 1 . SER 6 6 26300 1 . VAL 7 7 26300 1 . THR 8 8 26300 1 . ILE 9 9 26300 1 . GLY 10 10 26300 1 . LYS 11 11 26300 1 . CYS 12 12 26300 1 . TYR 13 13 26300 1 . ILE 14 14 26300 1 . GLN 15 15 26300 1 . ASN 16 16 26300 1 . ARG 17 17 26300 1 . GLU 18 18 26300 1 . ASN 19 19 26300 1 . GLY 20 20 26300 1 . GLY 21 21 26300 1 . ARG 22 22 26300 1 . ALA 23 23 26300 1 . PHE 24 24 26300 1 . TYR 25 25 26300 1 . ASN 26 26 26300 1 . LEU 27 27 26300 1 . GLY 28 28 26300 1 . ARG 29 29 26300 1 . LYS 30 30 26300 1 . ASP 31 31 26300 1 . LEU 32 32 26300 1 . GLY 33 33 26300 1 . ILE 34 34 26300 1 . PHE 35 35 26300 1 . THR 36 36 26300 1 . GLY 37 37 26300 1 . LYS 38 38 26300 1 . MET 39 39 26300 1 . TYR 40 40 26300 1 . ASP 41 41 26300 1 . ASP 42 42 26300 1 . GLN 43 43 26300 1 . ILE 44 44 26300 1 . TRP 45 45 26300 1 . SER 46 46 26300 1 . PHE 47 47 26300 1 . GLN 48 48 26300 1 . LYS 49 49 26300 1 . SER 50 50 26300 1 . ASP 51 51 26300 1 . THR 52 52 26300 1 . PRO 53 53 26300 1 . GLY 54 54 26300 1 . TYR 55 55 26300 1 . TYR 56 56 26300 1 . THR 57 57 26300 1 . ILE 58 58 26300 1 . GLY 59 59 26300 1 . ARG 60 60 26300 1 . GLU 61 61 26300 1 . SER 62 62 26300 1 . LYS 63 63 26300 1 . PHE 64 64 26300 1 . LEU 65 65 26300 1 . GLN 66 66 26300 1 . TYR 67 67 26300 1 . ASN 68 68 26300 1 . GLY 69 69 26300 1 . GLU 70 70 26300 1 . GLN 71 71 26300 1 . VAL 72 72 26300 1 . ILE 73 73 26300 1 . MET 74 74 26300 1 . SER 75 75 26300 1 . ASP 76 76 26300 1 . ILE 77 77 26300 1 . GLU 78 78 26300 1 . GLN 79 79 26300 1 . ASP 80 80 26300 1 . THR 81 81 26300 1 . THR 82 82 26300 1 . LEU 83 83 26300 1 . TRP 84 84 26300 1 . SER 85 85 26300 1 . LEU 86 86 26300 1 . GLU 87 87 26300 1 . GLU 88 88 26300 1 . VAL 89 89 26300 1 . PRO 90 90 26300 1 . GLU 91 91 26300 1 . ASP 92 92 26300 1 . LYS 93 93 26300 1 . GLY 94 94 26300 1 . PHE 95 95 26300 1 . TYR 96 96 26300 1 . ARG 97 97 26300 1 . LEU 98 98 26300 1 . LEU 99 99 26300 1 . ASN 100 100 26300 1 . LYS 101 101 26300 1 . VAL 102 102 26300 1 . HIS 103 103 26300 1 . LYS 104 104 26300 1 . ALA 105 105 26300 1 . TYR 106 106 26300 1 . LEU 107 107 26300 1 . ASP 108 108 26300 1 . TYR 109 109 26300 1 . ASN 110 110 26300 1 . GLY 111 111 26300 1 . GLY 112 112 26300 1 . ASP 113 113 26300 1 . LEU 114 114 26300 1 . VAL 115 115 26300 1 . ALA 116 116 26300 1 . ASN 117 117 26300 1 . LYS 118 118 26300 1 . HIS 119 119 26300 1 . GLN 120 120 26300 1 . THR 121 121 26300 1 . GLU 122 122 26300 1 . SER 123 123 26300 1 . GLU 124 124 26300 1 . LYS 125 125 26300 1 . TRP 126 126 26300 1 . ILE 127 127 26300 1 . LEU 128 128 26300 1 . PHE 129 129 26300 1 . LYS 130 130 26300 1 . ALA 131 131 26300 1 . TYR 132 132 26300 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26300 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2547956 organism . 'Mytilisepta virgata' . . . Eukaryota Metazoa Mytilisepta virgata . . . . . . . . . . . . . 26300 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 26300 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28 . . . 26300 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26300 _Sample.ID 1 _Sample.Name 'SeviL dimer' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The protein concentration, 0.36 mM, was estimated as a monomer (corresponding to 0.18 mM as a dimer).' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'SeviL dimer' '[U-13C; U-15N; U-2H]' 1 $assembly_1 1 $entity_1 . protein 0.36 . . mM . . . . 26300 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 26300 1 3 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26300 1 4 H2O 'natural abundance' . . . . . solvent 93 . . % . . . . 26300 1 5 D2O [U-2H] . . . . . solvent 7 . . % . . . . 26300 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 26300 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Triple resonance experiments' _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' 0.07 . M 26300 1 pH 6.8 . pH 26300 1 pressure 1 . atm 26300 1 temperature 310 . K 26300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26300 _Software.ID 1 _Software.Type . _Software.Name MagRO _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 26300 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 26300 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 500MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26300 _Experiment_list.ID 1 _Experiment_list.Details 'The 1H/15N chemical shifts are of the corresponding TROSY peaks.' 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 '3D HNCACB-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 2 '3D HNCOCACB-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 3 '3D HNCA-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 4 '3D HNCOCA-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 5 '3D HNCO-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 6 '3D HNCACO-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 7 '2D 1H-15N HSQC-trosy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26300 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 26300 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SeviL main chain' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26300 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26300 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26300 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 26300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SeviL main chain' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB-trosy' 1 $sample_1 isotropic 26300 1 2 '3D HNCOCACB-trosy' 1 $sample_1 isotropic 26300 1 3 '3D HNCA-trosy' 1 $sample_1 isotropic 26300 1 4 '3D HNCOCA-trosy' 1 $sample_1 isotropic 26300 1 5 '3D HNCO-trosy' 1 $sample_1 isotropic 26300 1 6 '3D HNCACO-trosy' 1 $sample_1 isotropic 26300 1 7 '2D 1H-15N HSQC-trosy' 1 $sample_1 isotropic 26300 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 26300 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 SER C C 13 174.266 0.100 . 1 . . . . . 3 SER C . 26300 1 2 . 1 . 1 6 6 SER CA C 13 58.146 0.300 . 1 . . . . . 3 SER CA . 26300 1 3 . 1 . 1 6 6 SER CB C 13 63.491 0.300 . 1 . . . . . 3 SER CB . 26300 1 4 . 1 . 1 7 7 VAL H H 1 7.722 0.020 . 1 . . . . . 4 VAL H . 26300 1 5 . 1 . 1 7 7 VAL C C 13 175.719 0.100 . 1 . . . . . 4 VAL C . 26300 1 6 . 1 . 1 7 7 VAL CA C 13 61.746 0.300 . 1 . . . . . 4 VAL CA . 26300 1 7 . 1 . 1 7 7 VAL CB C 13 32.162 0.300 . 1 . . . . . 4 VAL CB . 26300 1 8 . 1 . 1 7 7 VAL N N 15 122.678 0.150 . 1 . . . . . 4 VAL N . 26300 1 9 . 1 . 1 8 8 THR H H 1 8.029 0.020 . 1 . . . . . 5 THR H . 26300 1 10 . 1 . 1 8 8 THR C C 13 172.560 0.100 . 1 . . . . . 5 THR C . 26300 1 11 . 1 . 1 8 8 THR CA C 13 62.475 0.300 . 1 . . . . . 5 THR CA . 26300 1 12 . 1 . 1 8 8 THR CB C 13 69.228 0.300 . 1 . . . . . 5 THR CB . 26300 1 13 . 1 . 1 8 8 THR N N 15 122.822 0.150 . 1 . . . . . 5 THR N . 26300 1 14 . 1 . 1 9 9 ILE H H 1 7.700 0.020 . 1 . . . . . 6 ILE H . 26300 1 15 . 1 . 1 9 9 ILE C C 13 176.023 0.100 . 1 . . . . . 6 ILE C . 26300 1 16 . 1 . 1 9 9 ILE CA C 13 59.454 0.300 . 1 . . . . . 6 ILE CA . 26300 1 17 . 1 . 1 9 9 ILE CB C 13 38.339 0.300 . 1 . . . . . 6 ILE CB . 26300 1 18 . 1 . 1 9 9 ILE N N 15 123.264 0.150 . 1 . . . . . 6 ILE N . 26300 1 19 . 1 . 1 10 10 GLY H H 1 8.789 0.020 . 1 . . . . . 7 GLY H . 26300 1 20 . 1 . 1 10 10 GLY C C 13 173.686 0.100 . 1 . . . . . 7 GLY C . 26300 1 21 . 1 . 1 10 10 GLY CA C 13 44.206 0.300 . 1 . . . . . 7 GLY CA . 26300 1 22 . 1 . 1 10 10 GLY N N 15 114.042 0.150 . 1 . . . . . 7 GLY N . 26300 1 23 . 1 . 1 11 11 LYS H H 1 8.194 0.020 . 1 . . . . . 8 LYS H . 26300 1 24 . 1 . 1 11 11 LYS C C 13 177.890 0.100 . 1 . . . . . 8 LYS C . 26300 1 25 . 1 . 1 11 11 LYS CA C 13 54.385 0.300 . 1 . . . . . 8 LYS CA . 26300 1 26 . 1 . 1 11 11 LYS CB C 13 31.208 0.300 . 1 . . . . . 8 LYS CB . 26300 1 27 . 1 . 1 11 11 LYS N N 15 123.711 0.150 . 1 . . . . . 8 LYS N . 26300 1 28 . 1 . 1 12 12 CYS H H 1 9.602 0.020 . 1 . . . . . 9 CYS H . 26300 1 29 . 1 . 1 12 12 CYS C C 13 172.617 0.100 . 1 . . . . . 9 CYS C . 26300 1 30 . 1 . 1 12 12 CYS CA C 13 56.129 0.300 . 1 . . . . . 9 CYS CA . 26300 1 31 . 1 . 1 12 12 CYS CB C 13 31.930 0.300 . 1 . . . . . 9 CYS CB . 26300 1 32 . 1 . 1 12 12 CYS N N 15 122.249 0.150 . 1 . . . . . 9 CYS N . 26300 1 33 . 1 . 1 13 13 TYR H H 1 8.118 0.020 . 1 . . . . . 10 TYR H . 26300 1 34 . 1 . 1 13 13 TYR C C 13 174.684 0.100 . 1 . . . . . 10 TYR C . 26300 1 35 . 1 . 1 13 13 TYR CA C 13 56.737 0.300 . 1 . . . . . 10 TYR CA . 26300 1 36 . 1 . 1 13 13 TYR CB C 13 39.646 0.300 . 1 . . . . . 10 TYR CB . 26300 1 37 . 1 . 1 13 13 TYR N N 15 119.502 0.150 . 1 . . . . . 10 TYR N . 26300 1 38 . 1 . 1 14 14 ILE H H 1 9.964 0.020 . 1 . . . . . 11 ILE H . 26300 1 39 . 1 . 1 14 14 ILE C C 13 173.957 0.100 . 1 . . . . . 11 ILE C . 26300 1 40 . 1 . 1 14 14 ILE CA C 13 61.502 0.300 . 1 . . . . . 11 ILE CA . 26300 1 41 . 1 . 1 14 14 ILE CB C 13 37.787 0.300 . 1 . . . . . 11 ILE CB . 26300 1 42 . 1 . 1 14 14 ILE N N 15 122.314 0.150 . 1 . . . . . 11 ILE N . 26300 1 43 . 1 . 1 15 15 GLN H H 1 9.031 0.020 . 1 . . . . . 12 GLN H . 26300 1 44 . 1 . 1 15 15 GLN C C 13 173.900 0.100 . 1 . . . . . 12 GLN C . 26300 1 45 . 1 . 1 15 15 GLN CA C 13 53.614 0.300 . 1 . . . . . 12 GLN CA . 26300 1 46 . 1 . 1 15 15 GLN CB C 13 33.066 0.300 . 1 . . . . . 12 GLN CB . 26300 1 47 . 1 . 1 15 15 GLN N N 15 126.526 0.150 . 1 . . . . . 12 GLN N . 26300 1 48 . 1 . 1 16 16 ASN H H 1 9.660 0.020 . 1 . . . . . 13 ASN H . 26300 1 49 . 1 . 1 16 16 ASN C C 13 175.842 0.100 . 1 . . . . . 13 ASN C . 26300 1 50 . 1 . 1 16 16 ASN CA C 13 54.000 0.300 . 1 . . . . . 13 ASN CA . 26300 1 51 . 1 . 1 16 16 ASN CB C 13 41.755 0.300 . 1 . . . . . 13 ASN CB . 26300 1 52 . 1 . 1 16 16 ASN N N 15 128.973 0.150 . 1 . . . . . 13 ASN N . 26300 1 53 . 1 . 1 17 17 ARG H H 1 8.648 0.020 . 1 . . . . . 14 ARG H . 26300 1 54 . 1 . 1 17 17 ARG C C 13 176.509 0.100 . 1 . . . . . 14 ARG C . 26300 1 55 . 1 . 1 17 17 ARG CA C 13 58.907 0.300 . 1 . . . . . 14 ARG CA . 26300 1 56 . 1 . 1 17 17 ARG CB C 13 30.454 0.300 . 1 . . . . . 14 ARG CB . 26300 1 57 . 1 . 1 17 17 ARG N N 15 127.599 0.150 . 1 . . . . . 14 ARG N . 26300 1 58 . 1 . 1 18 18 GLU H H 1 8.573 0.020 . 1 . . . . . 15 GLU H . 26300 1 59 . 1 . 1 18 18 GLU C C 13 177.365 0.100 . 1 . . . . . 15 GLU C . 26300 1 60 . 1 . 1 18 18 GLU CA C 13 57.681 0.300 . 1 . . . . . 15 GLU CA . 26300 1 61 . 1 . 1 18 18 GLU CB C 13 28.680 0.300 . 1 . . . . . 15 GLU CB . 26300 1 62 . 1 . 1 18 18 GLU N N 15 115.876 0.150 . 1 . . . . . 15 GLU N . 26300 1 63 . 1 . 1 23 23 ALA C C 13 178.509 0.100 . 1 . . . . . 20 ALA C . 26300 1 64 . 1 . 1 23 23 ALA CA C 13 51.499 0.300 . 1 . . . . . 20 ALA CA . 26300 1 65 . 1 . 1 23 23 ALA CB C 13 16.552 0.300 . 1 . . . . . 20 ALA CB . 26300 1 66 . 1 . 1 24 24 PHE H H 1 9.545 0.020 . 1 . . . . . 21 PHE H . 26300 1 67 . 1 . 1 24 24 PHE C C 13 172.023 0.100 . 1 . . . . . 21 PHE C . 26300 1 68 . 1 . 1 24 24 PHE CA C 13 56.392 0.300 . 1 . . . . . 21 PHE CA . 26300 1 69 . 1 . 1 24 24 PHE CB C 13 43.613 0.300 . 1 . . . . . 21 PHE CB . 26300 1 70 . 1 . 1 24 24 PHE N N 15 124.208 0.150 . 1 . . . . . 21 PHE N . 26300 1 71 . 1 . 1 25 25 TYR H H 1 7.449 0.020 . 1 . . . . . 22 TYR H . 26300 1 72 . 1 . 1 25 25 TYR C C 13 173.226 0.100 . 1 . . . . . 22 TYR C . 26300 1 73 . 1 . 1 25 25 TYR CA C 13 56.160 0.300 . 1 . . . . . 22 TYR CA . 26300 1 74 . 1 . 1 25 25 TYR CB C 13 40.449 0.300 . 1 . . . . . 22 TYR CB . 26300 1 75 . 1 . 1 25 25 TYR N N 15 116.357 0.150 . 1 . . . . . 22 TYR N . 26300 1 76 . 1 . 1 26 26 ASN H H 1 8.987 0.020 . 1 . . . . . 23 ASN H . 26300 1 77 . 1 . 1 26 26 ASN C C 13 173.745 0.100 . 1 . . . . . 23 ASN C . 26300 1 78 . 1 . 1 26 26 ASN CA C 13 51.850 0.300 . 1 . . . . . 23 ASN CA . 26300 1 79 . 1 . 1 26 26 ASN CB C 13 40.574 0.300 . 1 . . . . . 23 ASN CB . 26300 1 80 . 1 . 1 26 26 ASN N N 15 130.634 0.150 . 1 . . . . . 23 ASN N . 26300 1 81 . 1 . 1 27 27 LEU H H 1 8.856 0.020 . 1 . . . . . 24 LEU H . 26300 1 82 . 1 . 1 27 27 LEU C C 13 179.045 0.100 . 1 . . . . . 24 LEU C . 26300 1 83 . 1 . 1 27 27 LEU CA C 13 57.670 0.300 . 1 . . . . . 24 LEU CA . 26300 1 84 . 1 . 1 27 27 LEU CB C 13 41.504 0.300 . 1 . . . . . 24 LEU CB . 26300 1 85 . 1 . 1 27 27 LEU N N 15 129.865 0.150 . 1 . . . . . 24 LEU N . 26300 1 86 . 1 . 1 28 28 GLY H H 1 8.113 0.020 . 1 . . . . . 25 GLY H . 26300 1 87 . 1 . 1 28 28 GLY C C 13 175.554 0.100 . 1 . . . . . 25 GLY C . 26300 1 88 . 1 . 1 28 28 GLY CA C 13 46.700 0.300 . 1 . . . . . 25 GLY CA . 26300 1 89 . 1 . 1 28 28 GLY N N 15 108.077 0.150 . 1 . . . . . 25 GLY N . 26300 1 90 . 1 . 1 29 29 ARG H H 1 7.513 0.020 . 1 . . . . . 26 ARG H . 26300 1 91 . 1 . 1 29 29 ARG C C 13 175.016 0.100 . 1 . . . . . 26 ARG C . 26300 1 92 . 1 . 1 29 29 ARG CA C 13 55.399 0.300 . 1 . . . . . 26 ARG CA . 26300 1 93 . 1 . 1 29 29 ARG CB C 13 31.057 0.300 . 1 . . . . . 26 ARG CB . 26300 1 94 . 1 . 1 29 29 ARG N N 15 116.991 0.150 . 1 . . . . . 26 ARG N . 26300 1 95 . 1 . 1 30 30 LYS H H 1 7.766 0.020 . 1 . . . . . 27 LYS H . 26300 1 96 . 1 . 1 30 30 LYS C C 13 175.198 0.100 . 1 . . . . . 27 LYS C . 26300 1 97 . 1 . 1 30 30 LYS CA C 13 56.818 0.300 . 1 . . . . . 27 LYS CA . 26300 1 98 . 1 . 1 30 30 LYS CB C 13 28.697 0.300 . 1 . . . . . 27 LYS CB . 26300 1 99 . 1 . 1 30 30 LYS N N 15 120.393 0.150 . 1 . . . . . 27 LYS N . 26300 1 100 . 1 . 1 31 31 ASP H H 1 7.463 0.020 . 1 . . . . . 28 ASP H . 26300 1 101 . 1 . 1 31 31 ASP C C 13 172.114 0.100 . 1 . . . . . 28 ASP C . 26300 1 102 . 1 . 1 31 31 ASP CA C 13 52.925 0.300 . 1 . . . . . 28 ASP CA . 26300 1 103 . 1 . 1 31 31 ASP CB C 13 44.316 0.300 . 1 . . . . . 28 ASP CB . 26300 1 104 . 1 . 1 31 31 ASP N N 15 119.098 0.150 . 1 . . . . . 28 ASP N . 26300 1 105 . 1 . 1 32 32 LEU H H 1 8.167 0.020 . 1 . . . . . 29 LEU H . 26300 1 106 . 1 . 1 32 32 LEU C C 13 176.185 0.100 . 1 . . . . . 29 LEU C . 26300 1 107 . 1 . 1 32 32 LEU CA C 13 52.641 0.300 . 1 . . . . . 29 LEU CA . 26300 1 108 . 1 . 1 32 32 LEU CB C 13 45.823 0.300 . 1 . . . . . 29 LEU CB . 26300 1 109 . 1 . 1 32 32 LEU N N 15 128.250 0.150 . 1 . . . . . 29 LEU N . 26300 1 110 . 1 . 1 33 33 GLY H H 1 7.308 0.020 . 1 . . . . . 30 GLY H . 26300 1 111 . 1 . 1 33 33 GLY C C 13 170.070 0.100 . 1 . . . . . 30 GLY C . 26300 1 112 . 1 . 1 33 33 GLY CA C 13 46.720 0.300 . 1 . . . . . 30 GLY CA . 26300 1 113 . 1 . 1 33 33 GLY N N 15 113.864 0.150 . 1 . . . . . 30 GLY N . 26300 1 114 . 1 . 1 34 34 ILE H H 1 8.215 0.020 . 1 . . . . . 31 ILE H . 26300 1 115 . 1 . 1 34 34 ILE C C 13 172.874 0.100 . 1 . . . . . 31 ILE C . 26300 1 116 . 1 . 1 34 34 ILE CA C 13 58.278 0.300 . 1 . . . . . 31 ILE CA . 26300 1 117 . 1 . 1 34 34 ILE CB C 13 40.901 0.300 . 1 . . . . . 31 ILE CB . 26300 1 118 . 1 . 1 34 34 ILE N N 15 120.117 0.150 . 1 . . . . . 31 ILE N . 26300 1 119 . 1 . 1 35 35 PHE H H 1 9.155 0.020 . 1 . . . . . 32 PHE H . 26300 1 120 . 1 . 1 35 35 PHE CA C 13 56.910 0.300 . 1 . . . . . 32 PHE CA . 26300 1 121 . 1 . 1 35 35 PHE CB C 13 42.634 0.300 . 1 . . . . . 32 PHE CB . 26300 1 122 . 1 . 1 35 35 PHE N N 15 130.518 0.150 . 1 . . . . . 32 PHE N . 26300 1 123 . 1 . 1 37 37 GLY C C 13 171.719 0.100 . 1 . . . . . 34 GLY C . 26300 1 124 . 1 . 1 37 37 GLY CA C 13 43.636 0.300 . 1 . . . . . 34 GLY CA . 26300 1 125 . 1 . 1 38 38 LYS H H 1 8.086 0.020 . 1 . . . . . 35 LYS H . 26300 1 126 . 1 . 1 38 38 LYS C C 13 174.684 0.100 . 1 . . . . . 35 LYS C . 26300 1 127 . 1 . 1 38 38 LYS CA C 13 56.494 0.300 . 1 . . . . . 35 LYS CA . 26300 1 128 . 1 . 1 38 38 LYS CB C 13 32.865 0.300 . 1 . . . . . 35 LYS CB . 26300 1 129 . 1 . 1 38 38 LYS N N 15 127.005 0.150 . 1 . . . . . 35 LYS N . 26300 1 130 . 1 . 1 39 39 MET H H 1 8.127 0.020 . 1 . . . . . 36 MET H . 26300 1 131 . 1 . 1 39 39 MET C C 13 173.769 0.100 . 1 . . . . . 36 MET C . 26300 1 132 . 1 . 1 39 39 MET CA C 13 54.993 0.300 . 1 . . . . . 36 MET CA . 26300 1 133 . 1 . 1 39 39 MET N N 15 122.376 0.150 . 1 . . . . . 36 MET N . 26300 1 134 . 1 . 1 40 40 TYR H H 1 6.669 0.020 . 1 . . . . . 37 TYR H . 26300 1 135 . 1 . 1 40 40 TYR C C 13 176.936 0.100 . 1 . . . . . 37 TYR C . 26300 1 136 . 1 . 1 40 40 TYR CA C 13 56.717 0.300 . 1 . . . . . 37 TYR CA . 26300 1 137 . 1 . 1 40 40 TYR CB C 13 41.353 0.300 . 1 . . . . . 37 TYR CB . 26300 1 138 . 1 . 1 40 40 TYR N N 15 120.032 0.150 . 1 . . . . . 37 TYR N . 26300 1 139 . 1 . 1 41 41 ASP H H 1 8.450 0.020 . 1 . . . . . 38 ASP H . 26300 1 140 . 1 . 1 41 41 ASP C C 13 177.216 0.100 . 1 . . . . . 38 ASP C . 26300 1 141 . 1 . 1 41 41 ASP CA C 13 56.068 0.300 . 1 . . . . . 38 ASP CA . 26300 1 142 . 1 . 1 41 41 ASP CB C 13 39.897 0.300 . 1 . . . . . 38 ASP CB . 26300 1 143 . 1 . 1 41 41 ASP N N 15 119.305 0.150 . 1 . . . . . 38 ASP N . 26300 1 144 . 1 . 1 42 42 ASP H H 1 7.192 0.020 . 1 . . . . . 39 ASP H . 26300 1 145 . 1 . 1 42 42 ASP C C 13 175.208 0.100 . 1 . . . . . 39 ASP C . 26300 1 146 . 1 . 1 42 42 ASP CA C 13 53.858 0.300 . 1 . . . . . 39 ASP CA . 26300 1 147 . 1 . 1 42 42 ASP CB C 13 37.938 0.300 . 1 . . . . . 39 ASP CB . 26300 1 148 . 1 . 1 42 42 ASP N N 15 118.813 0.150 . 1 . . . . . 39 ASP N . 26300 1 149 . 1 . 1 43 43 GLN H H 1 7.451 0.020 . 1 . . . . . 40 GLN H . 26300 1 150 . 1 . 1 43 43 GLN C C 13 175.041 0.100 . 1 . . . . . 40 GLN C . 26300 1 151 . 1 . 1 43 43 GLN CA C 13 53.553 0.300 . 1 . . . . . 40 GLN CA . 26300 1 152 . 1 . 1 43 43 GLN CB C 13 26.888 0.300 . 1 . . . . . 40 GLN CB . 26300 1 153 . 1 . 1 43 43 GLN N N 15 114.815 0.150 . 1 . . . . . 40 GLN N . 26300 1 154 . 1 . 1 44 44 ILE H H 1 6.991 0.020 . 1 . . . . . 41 ILE H . 26300 1 155 . 1 . 1 44 44 ILE C C 13 176.210 0.100 . 1 . . . . . 41 ILE C . 26300 1 156 . 1 . 1 44 44 ILE CA C 13 61.340 0.300 . 1 . . . . . 41 ILE CA . 26300 1 157 . 1 . 1 44 44 ILE CB C 13 37.084 0.300 . 1 . . . . . 41 ILE CB . 26300 1 158 . 1 . 1 44 44 ILE N N 15 119.776 0.150 . 1 . . . . . 41 ILE N . 26300 1 159 . 1 . 1 45 45 TRP H H 1 9.666 0.020 . 1 . . . . . 42 TRP H . 26300 1 160 . 1 . 1 45 45 TRP C C 13 175.124 0.100 . 1 . . . . . 42 TRP C . 26300 1 161 . 1 . 1 45 45 TRP CA C 13 55.946 0.300 . 1 . . . . . 42 TRP CA . 26300 1 162 . 1 . 1 45 45 TRP CB C 13 30.705 0.300 . 1 . . . . . 42 TRP CB . 26300 1 163 . 1 . 1 45 45 TRP N N 15 133.098 0.150 . 1 . . . . . 42 TRP N . 26300 1 164 . 1 . 1 46 46 SER H H 1 9.682 0.020 . 1 . . . . . 43 SER H . 26300 1 165 . 1 . 1 46 46 SER C C 13 173.817 0.100 . 1 . . . . . 43 SER C . 26300 1 166 . 1 . 1 46 46 SER CA C 13 57.163 0.300 . 1 . . . . . 43 SER CA . 26300 1 167 . 1 . 1 46 46 SER CB C 13 63.050 0.300 . 1 . . . . . 43 SER CB . 26300 1 168 . 1 . 1 46 46 SER N N 15 115.782 0.150 . 1 . . . . . 43 SER N . 26300 1 169 . 1 . 1 47 47 PHE H H 1 9.094 0.020 . 1 . . . . . 44 PHE H . 26300 1 170 . 1 . 1 47 47 PHE C C 13 174.933 0.100 . 1 . . . . . 44 PHE C . 26300 1 171 . 1 . 1 47 47 PHE CA C 13 56.930 0.300 . 1 . . . . . 44 PHE CA . 26300 1 172 . 1 . 1 47 47 PHE CB C 13 40.750 0.300 . 1 . . . . . 44 PHE CB . 26300 1 173 . 1 . 1 47 47 PHE N N 15 135.288 0.150 . 1 . . . . . 44 PHE N . 26300 1 174 . 1 . 1 48 48 GLN H H 1 8.345 0.020 . 1 . . . . . 45 GLN H . 26300 1 175 . 1 . 1 48 48 GLN C C 13 175.196 0.100 . 1 . . . . . 45 GLN C . 26300 1 176 . 1 . 1 48 48 GLN CA C 13 53.310 0.300 . 1 . . . . . 45 GLN CA . 26300 1 177 . 1 . 1 48 48 GLN CB C 13 31.760 0.300 . 1 . . . . . 45 GLN CB . 26300 1 178 . 1 . 1 48 48 GLN N N 15 123.648 0.150 . 1 . . . . . 45 GLN N . 26300 1 179 . 1 . 1 49 49 LYS H H 1 8.497 0.020 . 1 . . . . . 46 LYS H . 26300 1 180 . 1 . 1 49 49 LYS C C 13 176.982 0.100 . 1 . . . . . 46 LYS C . 26300 1 181 . 1 . 1 49 49 LYS CA C 13 57.548 0.300 . 1 . . . . . 46 LYS CA . 26300 1 182 . 1 . 1 49 49 LYS CB C 13 31.629 0.300 . 1 . . . . . 46 LYS CB . 26300 1 183 . 1 . 1 49 49 LYS N N 15 121.525 0.150 . 1 . . . . . 46 LYS N . 26300 1 184 . 1 . 1 50 50 SER H H 1 8.057 0.020 . 1 . . . . . 47 SER H . 26300 1 185 . 1 . 1 50 50 SER C C 13 173.831 0.100 . 1 . . . . . 47 SER C . 26300 1 186 . 1 . 1 50 50 SER CA C 13 57.163 0.300 . 1 . . . . . 47 SER CA . 26300 1 187 . 1 . 1 50 50 SER CB C 13 65.110 0.300 . 1 . . . . . 47 SER CB . 26300 1 188 . 1 . 1 50 50 SER N N 15 120.540 0.150 . 1 . . . . . 47 SER N . 26300 1 189 . 1 . 1 51 51 ASP H H 1 8.600 0.020 . 1 . . . . . 48 ASP H . 26300 1 190 . 1 . 1 51 51 ASP C C 13 176.691 0.100 . 1 . . . . . 48 ASP C . 26300 1 191 . 1 . 1 51 51 ASP CA C 13 55.419 0.300 . 1 . . . . . 48 ASP CA . 26300 1 192 . 1 . 1 51 51 ASP CB C 13 40.048 0.300 . 1 . . . . . 48 ASP CB . 26300 1 193 . 1 . 1 51 51 ASP N N 15 120.887 0.150 . 1 . . . . . 48 ASP N . 26300 1 194 . 1 . 1 52 52 THR H H 1 8.544 0.020 . 1 . . . . . 49 THR H . 26300 1 195 . 1 . 1 52 52 THR C C 13 172.004 0.100 . 1 . . . . . 49 THR C . 26300 1 196 . 1 . 1 52 52 THR CA C 13 59.832 0.300 . 1 . . . . . 49 THR CA . 26300 1 197 . 1 . 1 52 52 THR CB C 13 69.236 0.300 . 1 . . . . . 49 THR CB . 26300 1 198 . 1 . 1 52 52 THR N N 15 120.317 0.150 . 1 . . . . . 49 THR N . 26300 1 199 . 1 . 1 54 54 GLY C C 13 173.229 0.100 . 1 . . . . . 51 GLY C . 26300 1 200 . 1 . 1 54 54 GLY CA C 13 44.325 0.300 . 1 . . . . . 51 GLY CA . 26300 1 201 . 1 . 1 55 55 TYR H H 1 7.333 0.020 . 1 . . . . . 52 TYR H . 26300 1 202 . 1 . 1 55 55 TYR C C 13 175.336 0.100 . 1 . . . . . 52 TYR C . 26300 1 203 . 1 . 1 55 55 TYR CA C 13 57.102 0.300 . 1 . . . . . 52 TYR CA . 26300 1 204 . 1 . 1 55 55 TYR CB C 13 42.056 0.300 . 1 . . . . . 52 TYR CB . 26300 1 205 . 1 . 1 55 55 TYR N N 15 116.282 0.150 . 1 . . . . . 52 TYR N . 26300 1 206 . 1 . 1 56 56 TYR H H 1 9.763 0.020 . 1 . . . . . 53 TYR H . 26300 1 207 . 1 . 1 56 56 TYR C C 13 175.184 0.100 . 1 . . . . . 53 TYR C . 26300 1 208 . 1 . 1 56 56 TYR CA C 13 57.295 0.300 . 1 . . . . . 53 TYR CA . 26300 1 209 . 1 . 1 56 56 TYR CB C 13 42.283 0.300 . 1 . . . . . 53 TYR CB . 26300 1 210 . 1 . 1 56 56 TYR N N 15 124.801 0.150 . 1 . . . . . 53 TYR N . 26300 1 211 . 1 . 1 57 57 THR H H 1 8.916 0.020 . 1 . . . . . 54 THR H . 26300 1 212 . 1 . 1 57 57 THR C C 13 173.231 0.100 . 1 . . . . . 54 THR C . 26300 1 213 . 1 . 1 57 57 THR CA C 13 59.576 0.300 . 1 . . . . . 54 THR CA . 26300 1 214 . 1 . 1 57 57 THR CB C 13 71.237 0.300 . 1 . . . . . 54 THR CB . 26300 1 215 . 1 . 1 57 57 THR N N 15 109.938 0.150 . 1 . . . . . 54 THR N . 26300 1 216 . 1 . 1 58 58 ILE H H 1 9.858 0.020 . 1 . . . . . 55 ILE H . 26300 1 217 . 1 . 1 58 58 ILE C C 13 175.597 0.100 . 1 . . . . . 55 ILE C . 26300 1 218 . 1 . 1 58 58 ILE CA C 13 61.158 0.300 . 1 . . . . . 55 ILE CA . 26300 1 219 . 1 . 1 58 58 ILE CB C 13 38.865 0.300 . 1 . . . . . 55 ILE CB . 26300 1 220 . 1 . 1 58 58 ILE N N 15 123.358 0.150 . 1 . . . . . 55 ILE N . 26300 1 221 . 1 . 1 59 59 GLY H H 1 8.959 0.020 . 1 . . . . . 56 GLY H . 26300 1 222 . 1 . 1 59 59 GLY C C 13 173.248 0.100 . 1 . . . . . 56 GLY C . 26300 1 223 . 1 . 1 59 59 GLY CA C 13 45.139 0.300 . 1 . . . . . 56 GLY CA . 26300 1 224 . 1 . 1 59 59 GLY N N 15 112.946 0.150 . 1 . . . . . 56 GLY N . 26300 1 225 . 1 . 1 60 60 ARG H H 1 7.605 0.020 . 1 . . . . . 57 ARG H . 26300 1 226 . 1 . 1 60 60 ARG C C 13 175.525 0.100 . 1 . . . . . 57 ARG C . 26300 1 227 . 1 . 1 60 60 ARG CA C 13 57.143 0.300 . 1 . . . . . 57 ARG CA . 26300 1 228 . 1 . 1 60 60 ARG CB C 13 34.573 0.300 . 1 . . . . . 57 ARG CB . 26300 1 229 . 1 . 1 60 60 ARG N N 15 119.213 0.150 . 1 . . . . . 57 ARG N . 26300 1 230 . 1 . 1 61 61 GLU H H 1 8.966 0.020 . 1 . . . . . 58 GLU H . 26300 1 231 . 1 . 1 61 61 GLU C C 13 175.458 0.100 . 1 . . . . . 58 GLU C . 26300 1 232 . 1 . 1 61 61 GLU CA C 13 56.068 0.300 . 1 . . . . . 58 GLU CA . 26300 1 233 . 1 . 1 61 61 GLU CB C 13 25.332 0.300 . 1 . . . . . 58 GLU CB . 26300 1 234 . 1 . 1 61 61 GLU N N 15 116.335 0.150 . 1 . . . . . 58 GLU N . 26300 1 235 . 1 . 1 62 62 SER H H 1 8.169 0.020 . 1 . . . . . 59 SER H . 26300 1 236 . 1 . 1 62 62 SER C C 13 172.530 0.100 . 1 . . . . . 59 SER C . 26300 1 237 . 1 . 1 62 62 SER CA C 13 59.596 0.300 . 1 . . . . . 59 SER CA . 26300 1 238 . 1 . 1 62 62 SER CB C 13 61.694 0.300 . 1 . . . . . 59 SER CB . 26300 1 239 . 1 . 1 62 62 SER N N 15 107.681 0.150 . 1 . . . . . 59 SER N . 26300 1 240 . 1 . 1 63 63 LYS H H 1 7.620 0.020 . 1 . . . . . 60 LYS H . 26300 1 241 . 1 . 1 63 63 LYS C C 13 175.843 0.100 . 1 . . . . . 60 LYS C . 26300 1 242 . 1 . 1 63 63 LYS CA C 13 53.858 0.300 . 1 . . . . . 60 LYS CA . 26300 1 243 . 1 . 1 63 63 LYS CB C 13 36.431 0.300 . 1 . . . . . 60 LYS CB . 26300 1 244 . 1 . 1 63 63 LYS N N 15 119.937 0.150 . 1 . . . . . 60 LYS N . 26300 1 245 . 1 . 1 64 64 PHE H H 1 9.140 0.020 . 1 . . . . . 61 PHE H . 26300 1 246 . 1 . 1 64 64 PHE C C 13 175.925 0.100 . 1 . . . . . 61 PHE C . 26300 1 247 . 1 . 1 64 64 PHE CA C 13 56.940 0.300 . 1 . . . . . 61 PHE CA . 26300 1 248 . 1 . 1 64 64 PHE CB C 13 42.157 0.300 . 1 . . . . . 61 PHE CB . 26300 1 249 . 1 . 1 64 64 PHE N N 15 118.261 0.150 . 1 . . . . . 61 PHE N . 26300 1 250 . 1 . 1 65 65 LEU H H 1 9.387 0.020 . 1 . . . . . 62 LEU H . 26300 1 251 . 1 . 1 65 65 LEU C C 13 177.094 0.100 . 1 . . . . . 62 LEU C . 26300 1 252 . 1 . 1 65 65 LEU CA C 13 57.041 0.300 . 1 . . . . . 62 LEU CA . 26300 1 253 . 1 . 1 65 65 LEU CB C 13 42.609 0.300 . 1 . . . . . 62 LEU CB . 26300 1 254 . 1 . 1 65 65 LEU N N 15 126.977 0.150 . 1 . . . . . 62 LEU N . 26300 1 255 . 1 . 1 66 66 GLN H H 1 9.656 0.020 . 1 . . . . . 63 GLN H . 26300 1 256 . 1 . 1 66 66 GLN C C 13 173.691 0.100 . 1 . . . . . 63 GLN C . 26300 1 257 . 1 . 1 66 66 GLN CA C 13 53.858 0.300 . 1 . . . . . 63 GLN CA . 26300 1 258 . 1 . 1 66 66 GLN CB C 13 32.734 0.300 . 1 . . . . . 63 GLN CB . 26300 1 259 . 1 . 1 66 66 GLN N N 15 130.787 0.150 . 1 . . . . . 63 GLN N . 26300 1 260 . 1 . 1 67 67 TYR H H 1 6.969 0.020 . 1 . . . . . 64 TYR H . 26300 1 261 . 1 . 1 67 67 TYR C C 13 173.909 0.100 . 1 . . . . . 64 TYR C . 26300 1 262 . 1 . 1 67 67 TYR CA C 13 55.946 0.300 . 1 . . . . . 64 TYR CA . 26300 1 263 . 1 . 1 67 67 TYR CB C 13 40.248 0.300 . 1 . . . . . 64 TYR CB . 26300 1 264 . 1 . 1 67 67 TYR N N 15 121.226 0.150 . 1 . . . . . 64 TYR N . 26300 1 265 . 1 . 1 68 68 ASN H H 1 7.348 0.020 . 1 . . . . . 65 ASN H . 26300 1 266 . 1 . 1 68 68 ASN C C 13 175.084 0.100 . 1 . . . . . 65 ASN C . 26300 1 267 . 1 . 1 68 68 ASN CA C 13 51.147 0.300 . 1 . . . . . 65 ASN CA . 26300 1 268 . 1 . 1 68 68 ASN CB C 13 38.217 0.300 . 1 . . . . . 65 ASN CB . 26300 1 269 . 1 . 1 68 68 ASN N N 15 123.303 0.150 . 1 . . . . . 65 ASN N . 26300 1 270 . 1 . 1 69 69 GLY C C 13 171.920 0.100 . 1 . . . . . 66 GLY C . 26300 1 271 . 1 . 1 69 69 GLY CA C 13 44.042 0.300 . 1 . . . . . 66 GLY CA . 26300 1 272 . 1 . 1 70 70 GLU H H 1 7.512 0.020 . 1 . . . . . 67 GLU H . 26300 1 273 . 1 . 1 70 70 GLU C C 13 175.324 0.100 . 1 . . . . . 67 GLU C . 26300 1 274 . 1 . 1 70 70 GLU CA C 13 57.163 0.300 . 1 . . . . . 67 GLU CA . 26300 1 275 . 1 . 1 70 70 GLU CB C 13 31.961 0.300 . 1 . . . . . 67 GLU CB . 26300 1 276 . 1 . 1 70 70 GLU N N 15 118.374 0.150 . 1 . . . . . 67 GLU N . 26300 1 277 . 1 . 1 71 71 GLN H H 1 8.666 0.020 . 1 . . . . . 68 GLN H . 26300 1 278 . 1 . 1 71 71 GLN C C 13 174.231 0.100 . 1 . . . . . 68 GLN C . 26300 1 279 . 1 . 1 71 71 GLN CA C 13 54.243 0.300 . 1 . . . . . 68 GLN CA . 26300 1 280 . 1 . 1 71 71 GLN CB C 13 32.734 0.300 . 1 . . . . . 68 GLN CB . 26300 1 281 . 1 . 1 71 71 GLN N N 15 119.242 0.150 . 1 . . . . . 68 GLN N . 26300 1 282 . 1 . 1 72 72 VAL H H 1 8.674 0.020 . 1 . . . . . 69 VAL H . 26300 1 283 . 1 . 1 72 72 VAL C C 13 174.784 0.100 . 1 . . . . . 69 VAL C . 26300 1 284 . 1 . 1 72 72 VAL CA C 13 62.050 0.300 . 1 . . . . . 69 VAL CA . 26300 1 285 . 1 . 1 72 72 VAL CB C 13 30.203 0.300 . 1 . . . . . 69 VAL CB . 26300 1 286 . 1 . 1 72 72 VAL N N 15 124.924 0.150 . 1 . . . . . 69 VAL N . 26300 1 287 . 1 . 1 73 73 ILE H H 1 8.543 0.020 . 1 . . . . . 70 ILE H . 26300 1 288 . 1 . 1 73 73 ILE C C 13 173.802 0.100 . 1 . . . . . 70 ILE C . 26300 1 289 . 1 . 1 73 73 ILE CA C 13 59.434 0.300 . 1 . . . . . 70 ILE CA . 26300 1 290 . 1 . 1 73 73 ILE CB C 13 42.458 0.300 . 1 . . . . . 70 ILE CB . 26300 1 291 . 1 . 1 73 73 ILE N N 15 123.642 0.150 . 1 . . . . . 70 ILE N . 26300 1 292 . 1 . 1 74 74 MET H H 1 7.990 0.020 . 1 . . . . . 71 MET H . 26300 1 293 . 1 . 1 74 74 MET C C 13 176.868 0.100 . 1 . . . . . 71 MET C . 26300 1 294 . 1 . 1 74 74 MET CA C 13 52.215 0.300 . 1 . . . . . 71 MET CA . 26300 1 295 . 1 . 1 74 74 MET CB C 13 31.660 0.300 . 1 . . . . . 71 MET CB . 26300 1 296 . 1 . 1 74 74 MET N N 15 117.441 0.150 . 1 . . . . . 71 MET N . 26300 1 297 . 1 . 1 75 75 SER H H 1 9.433 0.020 . 1 . . . . . 72 SER H . 26300 1 298 . 1 . 1 75 75 SER C C 13 175.597 0.100 . 1 . . . . . 72 SER C . 26300 1 299 . 1 . 1 75 75 SER CA C 13 55.561 0.300 . 1 . . . . . 72 SER CA . 26300 1 300 . 1 . 1 75 75 SER CB C 13 64.356 0.300 . 1 . . . . . 72 SER CB . 26300 1 301 . 1 . 1 75 75 SER N N 15 118.108 0.150 . 1 . . . . . 72 SER N . 26300 1 302 . 1 . 1 76 76 ASP H H 1 8.953 0.020 . 1 . . . . . 73 ASP H . 26300 1 303 . 1 . 1 76 76 ASP C C 13 175.164 0.100 . 1 . . . . . 73 ASP C . 26300 1 304 . 1 . 1 76 76 ASP CA C 13 56.109 0.300 . 1 . . . . . 73 ASP CA . 26300 1 305 . 1 . 1 76 76 ASP CB C 13 40.951 0.300 . 1 . . . . . 73 ASP CB . 26300 1 306 . 1 . 1 76 76 ASP N N 15 126.841 0.150 . 1 . . . . . 73 ASP N . 26300 1 307 . 1 . 1 77 77 ILE H H 1 7.587 0.020 . 1 . . . . . 74 ILE H . 26300 1 308 . 1 . 1 77 77 ILE C C 13 175.742 0.100 . 1 . . . . . 74 ILE C . 26300 1 309 . 1 . 1 77 77 ILE CA C 13 59.049 0.300 . 1 . . . . . 74 ILE CA . 26300 1 310 . 1 . 1 77 77 ILE CB C 13 40.976 0.300 . 1 . . . . . 74 ILE CB . 26300 1 311 . 1 . 1 77 77 ILE N N 15 112.763 0.150 . 1 . . . . . 74 ILE N . 26300 1 312 . 1 . 1 78 78 GLU H H 1 8.507 0.020 . 1 . . . . . 75 GLU H . 26300 1 313 . 1 . 1 78 78 GLU C C 13 175.215 0.100 . 1 . . . . . 75 GLU C . 26300 1 314 . 1 . 1 78 78 GLU CA C 13 56.352 0.300 . 1 . . . . . 75 GLU CA . 26300 1 315 . 1 . 1 78 78 GLU CB C 13 28.194 0.300 . 1 . . . . . 75 GLU CB . 26300 1 316 . 1 . 1 78 78 GLU N N 15 127.657 0.150 . 1 . . . . . 75 GLU N . 26300 1 317 . 1 . 1 79 79 GLN H H 1 7.554 0.020 . 1 . . . . . 76 GLN H . 26300 1 318 . 1 . 1 79 79 GLN C C 13 176.738 0.100 . 1 . . . . . 76 GLN C . 26300 1 319 . 1 . 1 79 79 GLN CA C 13 54.069 0.300 . 1 . . . . . 76 GLN CA . 26300 1 320 . 1 . 1 79 79 GLN CB C 13 31.190 0.300 . 1 . . . . . 76 GLN CB . 26300 1 321 . 1 . 1 79 79 GLN N N 15 121.596 0.150 . 1 . . . . . 76 GLN N . 26300 1 322 . 1 . 1 80 80 ASP C C 13 178.221 0.100 . 1 . . . . . 77 ASP C . 26300 1 323 . 1 . 1 80 80 ASP CA C 13 58.065 0.300 . 1 . . . . . 77 ASP CA . 26300 1 324 . 1 . 1 80 80 ASP CB C 13 38.664 0.300 . 1 . . . . . 77 ASP CB . 26300 1 325 . 1 . 1 81 81 THR H H 1 7.640 0.020 . 1 . . . . . 78 THR H . 26300 1 326 . 1 . 1 81 81 THR C C 13 176.125 0.100 . 1 . . . . . 78 THR C . 26300 1 327 . 1 . 1 81 81 THR CA C 13 63.307 0.300 . 1 . . . . . 78 THR CA . 26300 1 328 . 1 . 1 81 81 THR CB C 13 68.475 0.300 . 1 . . . . . 78 THR CB . 26300 1 329 . 1 . 1 81 81 THR N N 15 107.032 0.150 . 1 . . . . . 78 THR N . 26300 1 330 . 1 . 1 82 82 THR H H 1 8.044 0.020 . 1 . . . . . 79 THR H . 26300 1 331 . 1 . 1 82 82 THR C C 13 173.017 0.100 . 1 . . . . . 79 THR C . 26300 1 332 . 1 . 1 82 82 THR CA C 13 60.975 0.300 . 1 . . . . . 79 THR CA . 26300 1 333 . 1 . 1 82 82 THR CB C 13 68.718 0.300 . 1 . . . . . 79 THR CB . 26300 1 334 . 1 . 1 82 82 THR N N 15 112.974 0.150 . 1 . . . . . 79 THR N . 26300 1 335 . 1 . 1 83 83 LEU H H 1 6.842 0.020 . 1 . . . . . 80 LEU H . 26300 1 336 . 1 . 1 83 83 LEU C C 13 176.581 0.100 . 1 . . . . . 80 LEU C . 26300 1 337 . 1 . 1 83 83 LEU CA C 13 54.507 0.300 . 1 . . . . . 80 LEU CA . 26300 1 338 . 1 . 1 83 83 LEU CB C 13 41.780 0.300 . 1 . . . . . 80 LEU CB . 26300 1 339 . 1 . 1 83 83 LEU N N 15 122.832 0.150 . 1 . . . . . 80 LEU N . 26300 1 340 . 1 . 1 84 84 TRP H H 1 9.360 0.020 . 1 . . . . . 81 TRP H . 26300 1 341 . 1 . 1 84 84 TRP C C 13 175.682 0.100 . 1 . . . . . 81 TRP C . 26300 1 342 . 1 . 1 84 84 TRP CA C 13 55.216 0.300 . 1 . . . . . 81 TRP CA . 26300 1 343 . 1 . 1 84 84 TRP CB C 13 31.358 0.300 . 1 . . . . . 81 TRP CB . 26300 1 344 . 1 . 1 84 84 TRP N N 15 123.312 0.150 . 1 . . . . . 81 TRP N . 26300 1 345 . 1 . 1 85 85 SER H H 1 9.912 0.020 . 1 . . . . . 82 SER H . 26300 1 346 . 1 . 1 85 85 SER C C 13 173.438 0.100 . 1 . . . . . 82 SER C . 26300 1 347 . 1 . 1 85 85 SER CA C 13 56.007 0.300 . 1 . . . . . 82 SER CA . 26300 1 348 . 1 . 1 85 85 SER CB C 13 64.707 0.300 . 1 . . . . . 82 SER CB . 26300 1 349 . 1 . 1 85 85 SER N N 15 119.264 0.150 . 1 . . . . . 82 SER N . 26300 1 350 . 1 . 1 86 86 LEU H H 1 8.464 0.020 . 1 . . . . . 83 LEU H . 26300 1 351 . 1 . 1 86 86 LEU C C 13 176.895 0.100 . 1 . . . . . 83 LEU C . 26300 1 352 . 1 . 1 86 86 LEU CA C 13 53.716 0.300 . 1 . . . . . 83 LEU CA . 26300 1 353 . 1 . 1 86 86 LEU CB C 13 42.960 0.300 . 1 . . . . . 83 LEU CB . 26300 1 354 . 1 . 1 86 86 LEU N N 15 122.171 0.150 . 1 . . . . . 83 LEU N . 26300 1 355 . 1 . 1 87 87 GLU H H 1 9.424 0.020 . 1 . . . . . 84 GLU H . 26300 1 356 . 1 . 1 87 87 GLU C C 13 175.742 0.100 . 1 . . . . . 84 GLU C . 26300 1 357 . 1 . 1 87 87 GLU CA C 13 54.284 0.300 . 1 . . . . . 84 GLU CA . 26300 1 358 . 1 . 1 87 87 GLU CB C 13 32.062 0.300 . 1 . . . . . 84 GLU CB . 26300 1 359 . 1 . 1 87 87 GLU N N 15 126.344 0.150 . 1 . . . . . 84 GLU N . 26300 1 360 . 1 . 1 88 88 GLU H H 1 9.084 0.020 . 1 . . . . . 85 GLU H . 26300 1 361 . 1 . 1 88 88 GLU C C 13 176.130 0.100 . 1 . . . . . 85 GLU C . 26300 1 362 . 1 . 1 88 88 GLU CA C 13 57.548 0.300 . 1 . . . . . 85 GLU CA . 26300 1 363 . 1 . 1 88 88 GLU CB C 13 29.500 0.300 . 1 . . . . . 85 GLU CB . 26300 1 364 . 1 . 1 88 88 GLU N N 15 127.574 0.150 . 1 . . . . . 85 GLU N . 26300 1 365 . 1 . 1 89 89 VAL H H 1 7.690 0.020 . 1 . . . . . 86 VAL H . 26300 1 366 . 1 . 1 89 89 VAL C C 13 174.770 0.100 . 1 . . . . . 86 VAL C . 26300 1 367 . 1 . 1 89 89 VAL CA C 13 59.142 0.300 . 1 . . . . . 86 VAL CA . 26300 1 368 . 1 . 1 89 89 VAL CB C 13 30.688 0.300 . 1 . . . . . 86 VAL CB . 26300 1 369 . 1 . 1 89 89 VAL N N 15 125.716 0.150 . 1 . . . . . 86 VAL N . 26300 1 370 . 1 . 1 90 90 PRO C C 13 178.491 0.100 . 1 . . . . . 87 PRO C . 26300 1 371 . 1 . 1 90 90 PRO CA C 13 65.076 0.300 . 1 . . . . . 87 PRO CA . 26300 1 372 . 1 . 1 90 90 PRO CB C 13 31.327 0.300 . 1 . . . . . 87 PRO CB . 26300 1 373 . 1 . 1 91 91 GLU H H 1 9.358 0.020 . 1 . . . . . 88 GLU H . 26300 1 374 . 1 . 1 91 91 GLU C C 13 175.462 0.100 . 1 . . . . . 88 GLU C . 26300 1 375 . 1 . 1 91 91 GLU CA C 13 57.589 0.300 . 1 . . . . . 88 GLU CA . 26300 1 376 . 1 . 1 91 91 GLU CB C 13 27.642 0.300 . 1 . . . . . 88 GLU CB . 26300 1 377 . 1 . 1 91 91 GLU N N 15 114.967 0.150 . 1 . . . . . 88 GLU N . 26300 1 378 . 1 . 1 92 92 ASP H H 1 6.986 0.020 . 1 . . . . . 89 ASP H . 26300 1 379 . 1 . 1 92 92 ASP C C 13 173.153 0.100 . 1 . . . . . 89 ASP C . 26300 1 380 . 1 . 1 92 92 ASP CA C 13 52.763 0.300 . 1 . . . . . 89 ASP CA . 26300 1 381 . 1 . 1 92 92 ASP CB C 13 42.609 0.300 . 1 . . . . . 89 ASP CB . 26300 1 382 . 1 . 1 92 92 ASP N N 15 121.955 0.150 . 1 . . . . . 89 ASP N . 26300 1 383 . 1 . 1 93 93 LYS H H 1 8.130 0.020 . 1 . . . . . 90 LYS H . 26300 1 384 . 1 . 1 93 93 LYS C C 13 177.446 0.100 . 1 . . . . . 90 LYS C . 26300 1 385 . 1 . 1 93 93 LYS CA C 13 57.974 0.300 . 1 . . . . . 90 LYS CA . 26300 1 386 . 1 . 1 93 93 LYS CB C 13 31.308 0.300 . 1 . . . . . 90 LYS CB . 26300 1 387 . 1 . 1 93 93 LYS N N 15 123.350 0.150 . 1 . . . . . 90 LYS N . 26300 1 388 . 1 . 1 94 94 GLY H H 1 8.228 0.020 . 1 . . . . . 91 GLY H . 26300 1 389 . 1 . 1 94 94 GLY C C 13 172.697 0.100 . 1 . . . . . 91 GLY C . 26300 1 390 . 1 . 1 94 94 GLY CA C 13 44.773 0.300 . 1 . . . . . 91 GLY CA . 26300 1 391 . 1 . 1 94 94 GLY N N 15 111.771 0.150 . 1 . . . . . 91 GLY N . 26300 1 392 . 1 . 1 95 95 PHE H H 1 7.579 0.020 . 1 . . . . . 92 PHE H . 26300 1 393 . 1 . 1 95 95 PHE C C 13 174.977 0.100 . 1 . . . . . 92 PHE C . 26300 1 394 . 1 . 1 95 95 PHE CA C 13 57.001 0.300 . 1 . . . . . 92 PHE CA . 26300 1 395 . 1 . 1 95 95 PHE CB C 13 40.449 0.300 . 1 . . . . . 92 PHE CB . 26300 1 396 . 1 . 1 95 95 PHE N N 15 115.758 0.150 . 1 . . . . . 92 PHE N . 26300 1 397 . 1 . 1 96 96 TYR H H 1 9.965 0.020 . 1 . . . . . 93 TYR H . 26300 1 398 . 1 . 1 96 96 TYR C C 13 176.068 0.100 . 1 . . . . . 93 TYR C . 26300 1 399 . 1 . 1 96 96 TYR CA C 13 57.690 0.300 . 1 . . . . . 93 TYR CA . 26300 1 400 . 1 . 1 96 96 TYR CB C 13 43.413 0.300 . 1 . . . . . 93 TYR CB . 26300 1 401 . 1 . 1 96 96 TYR N N 15 118.572 0.150 . 1 . . . . . 93 TYR N . 26300 1 402 . 1 . 1 97 97 ARG H H 1 9.222 0.020 . 1 . . . . . 94 ARG H . 26300 1 403 . 1 . 1 97 97 ARG C C 13 175.782 0.100 . 1 . . . . . 94 ARG C . 26300 1 404 . 1 . 1 97 97 ARG CA C 13 54.811 0.300 . 1 . . . . . 94 ARG CA . 26300 1 405 . 1 . 1 97 97 ARG CB C 13 32.564 0.300 . 1 . . . . . 94 ARG CB . 26300 1 406 . 1 . 1 97 97 ARG N N 15 117.765 0.150 . 1 . . . . . 94 ARG N . 26300 1 407 . 1 . 1 98 98 LEU H H 1 10.040 0.020 . 1 . . . . . 95 LEU H . 26300 1 408 . 1 . 1 98 98 LEU C C 13 175.198 0.100 . 1 . . . . . 95 LEU C . 26300 1 409 . 1 . 1 98 98 LEU CA C 13 53.817 0.300 . 1 . . . . . 95 LEU CA . 26300 1 410 . 1 . 1 98 98 LEU CB C 13 43.161 0.300 . 1 . . . . . 95 LEU CB . 26300 1 411 . 1 . 1 98 98 LEU N N 15 125.732 0.150 . 1 . . . . . 95 LEU N . 26300 1 412 . 1 . 1 99 99 LEU H H 1 9.238 0.020 . 1 . . . . . 96 LEU H . 26300 1 413 . 1 . 1 99 99 LEU C C 13 176.424 0.100 . 1 . . . . . 96 LEU C . 26300 1 414 . 1 . 1 99 99 LEU CA C 13 53.189 0.300 . 1 . . . . . 96 LEU CA . 26300 1 415 . 1 . 1 99 99 LEU CB C 13 43.489 0.300 . 1 . . . . . 96 LEU CB . 26300 1 416 . 1 . 1 99 99 LEU N N 15 127.144 0.150 . 1 . . . . . 96 LEU N . 26300 1 417 . 1 . 1 100 100 ASN H H 1 9.021 0.020 . 1 . . . . . 97 ASN H . 26300 1 418 . 1 . 1 100 100 ASN C C 13 175.206 0.100 . 1 . . . . . 97 ASN C . 26300 1 419 . 1 . 1 100 100 ASN CA C 13 55.034 0.300 . 1 . . . . . 97 ASN CA . 26300 1 420 . 1 . 1 100 100 ASN CB C 13 41.454 0.300 . 1 . . . . . 97 ASN CB . 26300 1 421 . 1 . 1 100 100 ASN N N 15 129.470 0.150 . 1 . . . . . 97 ASN N . 26300 1 422 . 1 . 1 101 101 LYS H H 1 8.054 0.020 . 1 . . . . . 98 LYS H . 26300 1 423 . 1 . 1 101 101 LYS C C 13 176.891 0.100 . 1 . . . . . 98 LYS C . 26300 1 424 . 1 . 1 101 101 LYS CA C 13 59.718 0.300 . 1 . . . . . 98 LYS CA . 26300 1 425 . 1 . 1 101 101 LYS CB C 13 33.217 0.300 . 1 . . . . . 98 LYS CB . 26300 1 426 . 1 . 1 101 101 LYS N N 15 128.686 0.150 . 1 . . . . . 98 LYS N . 26300 1 427 . 1 . 1 102 102 VAL H H 1 7.440 0.020 . 1 . . . . . 99 VAL H . 26300 1 428 . 1 . 1 102 102 VAL C C 13 177.539 0.100 . 1 . . . . . 99 VAL C . 26300 1 429 . 1 . 1 102 102 VAL CA C 13 65.051 0.300 . 1 . . . . . 99 VAL CA . 26300 1 430 . 1 . 1 102 102 VAL CB C 13 32.262 0.300 . 1 . . . . . 99 VAL CB . 26300 1 431 . 1 . 1 102 102 VAL N N 15 116.414 0.150 . 1 . . . . . 99 VAL N . 26300 1 432 . 1 . 1 103 103 HIS H H 1 7.781 0.020 . 1 . . . . . 100 HIS H . 26300 1 433 . 1 . 1 103 103 HIS C C 13 174.657 0.100 . 1 . . . . . 100 HIS C . 26300 1 434 . 1 . 1 103 103 HIS CA C 13 56.413 0.300 . 1 . . . . . 100 HIS CA . 26300 1 435 . 1 . 1 103 103 HIS CB C 13 31.830 0.300 . 1 . . . . . 100 HIS CB . 26300 1 436 . 1 . 1 103 103 HIS N N 15 114.859 0.150 . 1 . . . . . 100 HIS N . 26300 1 437 . 1 . 1 104 104 LYS H H 1 7.783 0.020 . 1 . . . . . 101 LYS H . 26300 1 438 . 1 . 1 104 104 LYS C C 13 172.877 0.100 . 1 . . . . . 101 LYS C . 26300 1 439 . 1 . 1 104 104 LYS CA C 13 56.048 0.300 . 1 . . . . . 101 LYS CA . 26300 1 440 . 1 . 1 104 104 LYS CB C 13 27.893 0.300 . 1 . . . . . 101 LYS CB . 26300 1 441 . 1 . 1 104 104 LYS N N 15 117.443 0.150 . 1 . . . . . 101 LYS N . 26300 1 442 . 1 . 1 105 105 ALA H H 1 6.044 0.020 . 1 . . . . . 102 ALA H . 26300 1 443 . 1 . 1 105 105 ALA C C 13 174.897 0.100 . 1 . . . . . 102 ALA C . 26300 1 444 . 1 . 1 105 105 ALA CA C 13 48.789 0.300 . 1 . . . . . 102 ALA CA . 26300 1 445 . 1 . 1 105 105 ALA CB C 13 22.569 0.300 . 1 . . . . . 102 ALA CB . 26300 1 446 . 1 . 1 105 105 ALA N N 15 117.532 0.150 . 1 . . . . . 102 ALA N . 26300 1 447 . 1 . 1 106 106 TYR H H 1 8.931 0.020 . 1 . . . . . 103 TYR H . 26300 1 448 . 1 . 1 106 106 TYR C C 13 177.294 0.100 . 1 . . . . . 103 TYR C . 26300 1 449 . 1 . 1 106 106 TYR CA C 13 56.392 0.300 . 1 . . . . . 103 TYR CA . 26300 1 450 . 1 . 1 106 106 TYR CB C 13 38.691 0.300 . 1 . . . . . 103 TYR CB . 26300 1 451 . 1 . 1 106 106 TYR N N 15 123.603 0.150 . 1 . . . . . 103 TYR N . 26300 1 452 . 1 . 1 107 107 LEU H H 1 8.854 0.020 . 1 . . . . . 104 LEU H . 26300 1 453 . 1 . 1 107 107 LEU C C 13 175.782 0.100 . 1 . . . . . 104 LEU C . 26300 1 454 . 1 . 1 107 107 LEU CA C 13 56.322 0.300 . 1 . . . . . 104 LEU CA . 26300 1 455 . 1 . 1 107 107 LEU CB C 13 41.755 0.300 . 1 . . . . . 104 LEU CB . 26300 1 456 . 1 . 1 107 107 LEU N N 15 123.604 0.150 . 1 . . . . . 104 LEU N . 26300 1 457 . 1 . 1 108 108 ASP H H 1 9.483 0.020 . 1 . . . . . 105 ASP H . 26300 1 458 . 1 . 1 108 108 ASP C C 13 173.829 0.100 . 1 . . . . . 105 ASP C . 26300 1 459 . 1 . 1 108 108 ASP CA C 13 52.033 0.300 . 1 . . . . . 105 ASP CA . 26300 1 460 . 1 . 1 108 108 ASP CB C 13 44.919 0.300 . 1 . . . . . 105 ASP CB . 26300 1 461 . 1 . 1 108 108 ASP N N 15 135.226 0.150 . 1 . . . . . 105 ASP N . 26300 1 462 . 1 . 1 109 109 TYR H H 1 9.465 0.020 . 1 . . . . . 106 TYR H . 26300 1 463 . 1 . 1 109 109 TYR C C 13 174.119 0.100 . 1 . . . . . 106 TYR C . 26300 1 464 . 1 . 1 109 109 TYR CA C 13 56.656 0.300 . 1 . . . . . 106 TYR CA . 26300 1 465 . 1 . 1 109 109 TYR CB C 13 42.056 0.300 . 1 . . . . . 106 TYR CB . 26300 1 466 . 1 . 1 109 109 TYR N N 15 117.335 0.150 . 1 . . . . . 106 TYR N . 26300 1 467 . 1 . 1 110 110 ASN H H 1 8.849 0.020 . 1 . . . . . 107 ASN H . 26300 1 468 . 1 . 1 110 110 ASN C C 13 175.435 0.100 . 1 . . . . . 107 ASN C . 26300 1 469 . 1 . 1 110 110 ASN CA C 13 52.986 0.300 . 1 . . . . . 107 ASN CA . 26300 1 470 . 1 . 1 110 110 ASN CB C 13 40.499 0.300 . 1 . . . . . 107 ASN CB . 26300 1 471 . 1 . 1 110 110 ASN N N 15 120.296 0.150 . 1 . . . . . 107 ASN N . 26300 1 472 . 1 . 1 111 111 GLY H H 1 9.173 0.020 . 1 . . . . . 108 GLY H . 26300 1 473 . 1 . 1 111 111 GLY C C 13 174.285 0.100 . 1 . . . . . 108 GLY C . 26300 1 474 . 1 . 1 111 111 GLY CA C 13 47.126 0.300 . 1 . . . . . 108 GLY CA . 26300 1 475 . 1 . 1 111 111 GLY N N 15 118.841 0.150 . 1 . . . . . 108 GLY N . 26300 1 476 . 1 . 1 112 112 GLY H H 1 8.674 0.020 . 1 . . . . . 109 GLY H . 26300 1 477 . 1 . 1 112 112 GLY C C 13 174.500 0.100 . 1 . . . . . 109 GLY C . 26300 1 478 . 1 . 1 112 112 GLY CA C 13 45.382 0.300 . 1 . . . . . 109 GLY CA . 26300 1 479 . 1 . 1 112 112 GLY N N 15 115.434 0.150 . 1 . . . . . 109 GLY N . 26300 1 480 . 1 . 1 113 113 ASP H H 1 8.153 0.020 . 1 . . . . . 110 ASP H . 26300 1 481 . 1 . 1 113 113 ASP C C 13 176.729 0.100 . 1 . . . . . 110 ASP C . 26300 1 482 . 1 . 1 113 113 ASP CA C 13 53.533 0.300 . 1 . . . . . 110 ASP CA . 26300 1 483 . 1 . 1 113 113 ASP CB C 13 42.006 0.300 . 1 . . . . . 110 ASP CB . 26300 1 484 . 1 . 1 113 113 ASP N N 15 121.304 0.150 . 1 . . . . . 110 ASP N . 26300 1 485 . 1 . 1 114 114 LEU H H 1 9.045 0.020 . 1 . . . . . 111 LEU H . 26300 1 486 . 1 . 1 114 114 LEU C C 13 176.552 0.100 . 1 . . . . . 111 LEU C . 26300 1 487 . 1 . 1 114 114 LEU CA C 13 53.878 0.300 . 1 . . . . . 111 LEU CA . 26300 1 488 . 1 . 1 114 114 LEU CB C 13 41.554 0.300 . 1 . . . . . 111 LEU CB . 26300 1 489 . 1 . 1 114 114 LEU N N 15 120.208 0.150 . 1 . . . . . 111 LEU N . 26300 1 490 . 1 . 1 115 115 VAL H H 1 8.214 0.020 . 1 . . . . . 112 VAL H . 26300 1 491 . 1 . 1 115 115 VAL C C 13 172.875 0.100 . 1 . . . . . 112 VAL C . 26300 1 492 . 1 . 1 115 115 VAL CA C 13 58.887 0.300 . 1 . . . . . 112 VAL CA . 26300 1 493 . 1 . 1 115 115 VAL CB C 13 34.824 0.300 . 1 . . . . . 112 VAL CB . 26300 1 494 . 1 . 1 115 115 VAL N N 15 116.317 0.150 . 1 . . . . . 112 VAL N . 26300 1 495 . 1 . 1 116 116 ALA H H 1 7.903 0.020 . 1 . . . . . 113 ALA H . 26300 1 496 . 1 . 1 116 116 ALA C C 13 175.788 0.100 . 1 . . . . . 113 ALA C . 26300 1 497 . 1 . 1 116 116 ALA CA C 13 50.512 0.300 . 1 . . . . . 113 ALA CA . 26300 1 498 . 1 . 1 116 116 ALA CB C 13 18.802 0.300 . 1 . . . . . 113 ALA CB . 26300 1 499 . 1 . 1 116 116 ALA N N 15 120.750 0.150 . 1 . . . . . 113 ALA N . 26300 1 500 . 1 . 1 117 117 ASN H H 1 8.659 0.020 . 1 . . . . . 114 ASN H . 26300 1 501 . 1 . 1 117 117 ASN C C 13 175.587 0.100 . 1 . . . . . 114 ASN C . 26300 1 502 . 1 . 1 117 117 ASN CA C 13 51.526 0.300 . 1 . . . . . 114 ASN CA . 26300 1 503 . 1 . 1 117 117 ASN CB C 13 42.056 0.300 . 1 . . . . . 114 ASN CB . 26300 1 504 . 1 . 1 117 117 ASN N N 15 120.206 0.150 . 1 . . . . . 114 ASN N . 26300 1 505 . 1 . 1 118 118 LYS H H 1 9.119 0.020 . 1 . . . . . 115 LYS H . 26300 1 506 . 1 . 1 118 118 LYS C C 13 176.906 0.100 . 1 . . . . . 115 LYS C . 26300 1 507 . 1 . 1 118 118 LYS CA C 13 58.359 0.300 . 1 . . . . . 115 LYS CA . 26300 1 508 . 1 . 1 118 118 LYS CB C 13 32.062 0.300 . 1 . . . . . 115 LYS CB . 26300 1 509 . 1 . 1 118 118 LYS N N 15 123.795 0.150 . 1 . . . . . 115 LYS N . 26300 1 510 . 1 . 1 119 119 HIS H H 1 7.866 0.020 . 1 . . . . . 116 HIS H . 26300 1 511 . 1 . 1 119 119 HIS C C 13 174.801 0.100 . 1 . . . . . 116 HIS C . 26300 1 512 . 1 . 1 119 119 HIS CA C 13 54.203 0.300 . 1 . . . . . 116 HIS CA . 26300 1 513 . 1 . 1 119 119 HIS CB C 13 30.705 0.300 . 1 . . . . . 116 HIS CB . 26300 1 514 . 1 . 1 119 119 HIS N N 15 116.712 0.150 . 1 . . . . . 116 HIS N . 26300 1 515 . 1 . 1 120 120 GLN H H 1 8.770 0.020 . 1 . . . . . 117 GLN H . 26300 1 516 . 1 . 1 120 120 GLN C C 13 176.179 0.100 . 1 . . . . . 117 GLN C . 26300 1 517 . 1 . 1 120 120 GLN CA C 13 55.845 0.300 . 1 . . . . . 117 GLN CA . 26300 1 518 . 1 . 1 120 120 GLN CB C 13 27.993 0.300 . 1 . . . . . 117 GLN CB . 26300 1 519 . 1 . 1 120 120 GLN N N 15 121.275 0.150 . 1 . . . . . 117 GLN N . 26300 1 520 . 1 . 1 121 121 THR H H 1 6.972 0.020 . 1 . . . . . 118 THR H . 26300 1 521 . 1 . 1 121 121 THR C C 13 176.455 0.100 . 1 . . . . . 118 THR C . 26300 1 522 . 1 . 1 121 121 THR CA C 13 59.110 0.300 . 1 . . . . . 118 THR CA . 26300 1 523 . 1 . 1 121 121 THR CB C 13 71.689 0.300 . 1 . . . . . 118 THR CB . 26300 1 524 . 1 . 1 121 121 THR N N 15 112.217 0.150 . 1 . . . . . 118 THR N . 26300 1 525 . 1 . 1 122 122 GLU H H 1 8.825 0.020 . 1 . . . . . 119 GLU H . 26300 1 526 . 1 . 1 122 122 GLU C C 13 177.731 0.100 . 1 . . . . . 119 GLU C . 26300 1 527 . 1 . 1 122 122 GLU CA C 13 57.832 0.300 . 1 . . . . . 119 GLU CA . 26300 1 528 . 1 . 1 122 122 GLU CB C 13 29.048 0.300 . 1 . . . . . 119 GLU CB . 26300 1 529 . 1 . 1 122 122 GLU N N 15 120.297 0.150 . 1 . . . . . 119 GLU N . 26300 1 530 . 1 . 1 123 123 SER H H 1 7.456 0.020 . 1 . . . . . 120 SER H . 26300 1 531 . 1 . 1 123 123 SER C C 13 172.902 0.100 . 1 . . . . . 120 SER C . 26300 1 532 . 1 . 1 123 123 SER CA C 13 58.136 0.300 . 1 . . . . . 120 SER CA . 26300 1 533 . 1 . 1 123 123 SER CB C 13 60.740 0.300 . 1 . . . . . 120 SER CB . 26300 1 534 . 1 . 1 123 123 SER N N 15 110.465 0.150 . 1 . . . . . 120 SER N . 26300 1 535 . 1 . 1 124 124 GLU H H 1 6.125 0.020 . 1 . . . . . 121 GLU H . 26300 1 536 . 1 . 1 124 124 GLU C C 13 174.676 0.100 . 1 . . . . . 121 GLU C . 26300 1 537 . 1 . 1 124 124 GLU CA C 13 53.675 0.300 . 1 . . . . . 121 GLU CA . 26300 1 538 . 1 . 1 124 124 GLU CB C 13 29.149 0.300 . 1 . . . . . 121 GLU CB . 26300 1 539 . 1 . 1 124 124 GLU N N 15 117.449 0.150 . 1 . . . . . 121 GLU N . 26300 1 540 . 1 . 1 125 125 LYS H H 1 6.776 0.020 . 1 . . . . . 122 LYS H . 26300 1 541 . 1 . 1 125 125 LYS C C 13 173.088 0.100 . 1 . . . . . 122 LYS C . 26300 1 542 . 1 . 1 125 125 LYS CA C 13 56.535 0.300 . 1 . . . . . 122 LYS CA . 26300 1 543 . 1 . 1 125 125 LYS CB C 13 32.765 0.300 . 1 . . . . . 122 LYS CB . 26300 1 544 . 1 . 1 125 125 LYS N N 15 120.172 0.150 . 1 . . . . . 122 LYS N . 26300 1 545 . 1 . 1 126 126 TRP H H 1 9.405 0.020 . 1 . . . . . 123 TRP H . 26300 1 546 . 1 . 1 126 126 TRP C C 13 174.784 0.100 . 1 . . . . . 123 TRP C . 26300 1 547 . 1 . 1 126 126 TRP CA C 13 55.257 0.300 . 1 . . . . . 123 TRP CA . 26300 1 548 . 1 . 1 126 126 TRP CB C 13 41.228 0.300 . 1 . . . . . 123 TRP CB . 26300 1 549 . 1 . 1 126 126 TRP N N 15 124.683 0.150 . 1 . . . . . 123 TRP N . 26300 1 550 . 1 . 1 127 127 ILE H H 1 10.209 0.020 . 1 . . . . . 124 ILE H . 26300 1 551 . 1 . 1 127 127 ILE C C 13 172.591 0.100 . 1 . . . . . 124 ILE C . 26300 1 552 . 1 . 1 127 127 ILE CA C 13 59.454 0.300 . 1 . . . . . 124 ILE CA . 26300 1 553 . 1 . 1 127 127 ILE CB C 13 40.172 0.300 . 1 . . . . . 124 ILE CB . 26300 1 554 . 1 . 1 127 127 ILE N N 15 122.562 0.150 . 1 . . . . . 124 ILE N . 26300 1 555 . 1 . 1 128 128 LEU H H 1 7.901 0.020 . 1 . . . . . 125 LEU H . 26300 1 556 . 1 . 1 128 128 LEU C C 13 176.909 0.100 . 1 . . . . . 125 LEU C . 26300 1 557 . 1 . 1 128 128 LEU CA C 13 53.736 0.300 . 1 . . . . . 125 LEU CA . 26300 1 558 . 1 . 1 128 128 LEU CB C 13 41.253 0.300 . 1 . . . . . 125 LEU CB . 26300 1 559 . 1 . 1 128 128 LEU N N 15 128.653 0.150 . 1 . . . . . 125 LEU N . 26300 1 560 . 1 . 1 129 129 PHE H H 1 7.838 0.020 . 1 . . . . . 126 PHE H . 26300 1 561 . 1 . 1 129 129 PHE C C 13 173.726 0.100 . 1 . . . . . 126 PHE C . 26300 1 562 . 1 . 1 129 129 PHE CA C 13 53.614 0.300 . 1 . . . . . 126 PHE CA . 26300 1 563 . 1 . 1 129 129 PHE CB C 13 41.454 0.300 . 1 . . . . . 126 PHE CB . 26300 1 564 . 1 . 1 129 129 PHE N N 15 117.661 0.150 . 1 . . . . . 126 PHE N . 26300 1 565 . 1 . 1 130 130 LYS H H 1 8.487 0.020 . 1 . . . . . 127 LYS H . 26300 1 566 . 1 . 1 130 130 LYS C C 13 175.861 0.100 . 1 . . . . . 127 LYS C . 26300 1 567 . 1 . 1 130 130 LYS CA C 13 56.636 0.300 . 1 . . . . . 127 LYS CA . 26300 1 568 . 1 . 1 130 130 LYS CB C 13 32.363 0.300 . 1 . . . . . 127 LYS CB . 26300 1 569 . 1 . 1 130 130 LYS N N 15 122.882 0.150 . 1 . . . . . 127 LYS N . 26300 1 570 . 1 . 1 131 131 ALA H H 1 8.050 0.020 . 1 . . . . . 128 ALA H . 26300 1 571 . 1 . 1 131 131 ALA C C 13 176.122 0.100 . 1 . . . . . 128 ALA C . 26300 1 572 . 1 . 1 131 131 ALA CA C 13 52.864 0.300 . 1 . . . . . 128 ALA CA . 26300 1 573 . 1 . 1 131 131 ALA CB C 13 19.706 0.300 . 1 . . . . . 128 ALA CB . 26300 1 574 . 1 . 1 131 131 ALA N N 15 127.469 0.150 . 1 . . . . . 128 ALA N . 26300 1 575 . 1 . 1 132 132 TYR H H 1 7.107 0.020 . 1 . . . . . 129 TYR H . 26300 1 576 . 1 . 1 132 132 TYR C C 13 179.760 0.100 . 1 . . . . . 129 TYR C . 26300 1 577 . 1 . 1 132 132 TYR CA C 13 57.275 0.300 . 1 . . . . . 129 TYR CA . 26300 1 578 . 1 . 1 132 132 TYR CB C 13 37.112 0.300 . 1 . . . . . 129 TYR CB . 26300 1 579 . 1 . 1 132 132 TYR N N 15 116.390 0.150 . 1 . . . . . 129 TYR N . 26300 1 stop_ save_