data_27113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27113 _Entry.Title ; 1H, 15N and 13C assignments of apo-form dFABP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-26 _Entry.Accession_date 2017-05-26 _Entry.Last_release_date 2017-06-01 _Entry.Original_release_date 2017-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yi-Yun Cheng . . . . 27113 2 Ping-Chiang Lyu . . . . 27113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 286 27113 '15N chemical shifts' 121 27113 '1H chemical shifts' 121 27113 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 . . 2019-10-28 . original BMRB . 27113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27112 'complex of dFABP with oleic acid' 27113 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27113 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31404652 _Citation.Full_citation . _Citation.Title ; The ligand-mediated affinity of brain-type fatty acid-binding protein for membranes determines the directionality of lipophilic cargo transport ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim Biophys Acta Mol Cell Biol Lipids' _Citation.Journal_name_full 'Biochimica et biophysica acta. Molecular and cell biology of lipids' _Citation.Journal_volume 1864 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2618 _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 158506 _Citation.Page_last 158506 _Citation.Year 2019 _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 Yi-Yun Cheng Y. Y. . . 27113 1 2 Yun-Fang Huang Y. F. . . 27113 1 3 Hsin-Hui Lin H. H. . . 27113 1 4 'Wun-Shaing Wayne' Chang W. W. . . 27113 1 5 Ping-Chiang Lyu P. C. . . 27113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27113 _Assembly.ID 1 _Assembly.Name 'apo-form dFABP' _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 . _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 'apo-form dFABP' 1 $apo-form_dFABP A . yes native yes yes . . . 27113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo-form_dFABP _Entity.Sf_category entity _Entity.Sf_framecode apo-form_dFABP _Entity.Entry_ID 27113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apo-form_dFABP _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 ; MSFVGKKYKLDKSENFDEYM KELGVGLVTRKMGNSLSPTV EVTLEGDTYTLTTTSTFKTS AISFKLGVEFDEETLDGRNV KSIITLDGNKLTQEQKGDKP TTIVREFTDNELITTLTIGN VKCVRVYKAV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 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 . MET . 27113 1 2 . SER . 27113 1 3 . PHE . 27113 1 4 . VAL . 27113 1 5 . GLY . 27113 1 6 . LYS . 27113 1 7 . LYS . 27113 1 8 . TYR . 27113 1 9 . LYS . 27113 1 10 . LEU . 27113 1 11 . ASP . 27113 1 12 . LYS . 27113 1 13 . SER . 27113 1 14 . GLU . 27113 1 15 . ASN . 27113 1 16 . PHE . 27113 1 17 . ASP . 27113 1 18 . GLU . 27113 1 19 . TYR . 27113 1 20 . MET . 27113 1 21 . LYS . 27113 1 22 . GLU . 27113 1 23 . LEU . 27113 1 24 . GLY . 27113 1 25 . VAL . 27113 1 26 . GLY . 27113 1 27 . LEU . 27113 1 28 . VAL . 27113 1 29 . THR . 27113 1 30 . ARG . 27113 1 31 . LYS . 27113 1 32 . MET . 27113 1 33 . GLY . 27113 1 34 . ASN . 27113 1 35 . SER . 27113 1 36 . LEU . 27113 1 37 . SER . 27113 1 38 . PRO . 27113 1 39 . THR . 27113 1 40 . VAL . 27113 1 41 . GLU . 27113 1 42 . VAL . 27113 1 43 . THR . 27113 1 44 . LEU . 27113 1 45 . GLU . 27113 1 46 . GLY . 27113 1 47 . ASP . 27113 1 48 . THR . 27113 1 49 . TYR . 27113 1 50 . THR . 27113 1 51 . LEU . 27113 1 52 . THR . 27113 1 53 . THR . 27113 1 54 . THR . 27113 1 55 . SER . 27113 1 56 . THR . 27113 1 57 . PHE . 27113 1 58 . LYS . 27113 1 59 . THR . 27113 1 60 . SER . 27113 1 61 . ALA . 27113 1 62 . ILE . 27113 1 63 . SER . 27113 1 64 . PHE . 27113 1 65 . LYS . 27113 1 66 . LEU . 27113 1 67 . GLY . 27113 1 68 . VAL . 27113 1 69 . GLU . 27113 1 70 . PHE . 27113 1 71 . ASP . 27113 1 72 . GLU . 27113 1 73 . GLU . 27113 1 74 . THR . 27113 1 75 . LEU . 27113 1 76 . ASP . 27113 1 77 . GLY . 27113 1 78 . ARG . 27113 1 79 . ASN . 27113 1 80 . VAL . 27113 1 81 . LYS . 27113 1 82 . SER . 27113 1 83 . ILE . 27113 1 84 . ILE . 27113 1 85 . THR . 27113 1 86 . LEU . 27113 1 87 . ASP . 27113 1 88 . GLY . 27113 1 89 . ASN . 27113 1 90 . LYS . 27113 1 91 . LEU . 27113 1 92 . THR . 27113 1 93 . GLN . 27113 1 94 . GLU . 27113 1 95 . GLN . 27113 1 96 . LYS . 27113 1 97 . GLY . 27113 1 98 . ASP . 27113 1 99 . LYS . 27113 1 100 . PRO . 27113 1 101 . THR . 27113 1 102 . THR . 27113 1 103 . ILE . 27113 1 104 . VAL . 27113 1 105 . ARG . 27113 1 106 . GLU . 27113 1 107 . PHE . 27113 1 108 . THR . 27113 1 109 . ASP . 27113 1 110 . ASN . 27113 1 111 . GLU . 27113 1 112 . LEU . 27113 1 113 . ILE . 27113 1 114 . THR . 27113 1 115 . THR . 27113 1 116 . LEU . 27113 1 117 . THR . 27113 1 118 . ILE . 27113 1 119 . GLY . 27113 1 120 . ASN . 27113 1 121 . VAL . 27113 1 122 . LYS . 27113 1 123 . CYS . 27113 1 124 . VAL . 27113 1 125 . ARG . 27113 1 126 . VAL . 27113 1 127 . TYR . 27113 1 128 . LYS . 27113 1 129 . ALA . 27113 1 130 . VAL . 27113 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27113 1 . SER 2 2 27113 1 . PHE 3 3 27113 1 . VAL 4 4 27113 1 . GLY 5 5 27113 1 . LYS 6 6 27113 1 . LYS 7 7 27113 1 . TYR 8 8 27113 1 . LYS 9 9 27113 1 . LEU 10 10 27113 1 . ASP 11 11 27113 1 . LYS 12 12 27113 1 . SER 13 13 27113 1 . GLU 14 14 27113 1 . ASN 15 15 27113 1 . PHE 16 16 27113 1 . ASP 17 17 27113 1 . GLU 18 18 27113 1 . TYR 19 19 27113 1 . MET 20 20 27113 1 . LYS 21 21 27113 1 . GLU 22 22 27113 1 . LEU 23 23 27113 1 . GLY 24 24 27113 1 . VAL 25 25 27113 1 . GLY 26 26 27113 1 . LEU 27 27 27113 1 . VAL 28 28 27113 1 . THR 29 29 27113 1 . ARG 30 30 27113 1 . LYS 31 31 27113 1 . MET 32 32 27113 1 . GLY 33 33 27113 1 . ASN 34 34 27113 1 . SER 35 35 27113 1 . LEU 36 36 27113 1 . SER 37 37 27113 1 . PRO 38 38 27113 1 . THR 39 39 27113 1 . VAL 40 40 27113 1 . GLU 41 41 27113 1 . VAL 42 42 27113 1 . THR 43 43 27113 1 . LEU 44 44 27113 1 . GLU 45 45 27113 1 . GLY 46 46 27113 1 . ASP 47 47 27113 1 . THR 48 48 27113 1 . TYR 49 49 27113 1 . THR 50 50 27113 1 . LEU 51 51 27113 1 . THR 52 52 27113 1 . THR 53 53 27113 1 . THR 54 54 27113 1 . SER 55 55 27113 1 . THR 56 56 27113 1 . PHE 57 57 27113 1 . LYS 58 58 27113 1 . THR 59 59 27113 1 . SER 60 60 27113 1 . ALA 61 61 27113 1 . ILE 62 62 27113 1 . SER 63 63 27113 1 . PHE 64 64 27113 1 . LYS 65 65 27113 1 . LEU 66 66 27113 1 . GLY 67 67 27113 1 . VAL 68 68 27113 1 . GLU 69 69 27113 1 . PHE 70 70 27113 1 . ASP 71 71 27113 1 . GLU 72 72 27113 1 . GLU 73 73 27113 1 . THR 74 74 27113 1 . LEU 75 75 27113 1 . ASP 76 76 27113 1 . GLY 77 77 27113 1 . ARG 78 78 27113 1 . ASN 79 79 27113 1 . VAL 80 80 27113 1 . LYS 81 81 27113 1 . SER 82 82 27113 1 . ILE 83 83 27113 1 . ILE 84 84 27113 1 . THR 85 85 27113 1 . LEU 86 86 27113 1 . ASP 87 87 27113 1 . GLY 88 88 27113 1 . ASN 89 89 27113 1 . LYS 90 90 27113 1 . LEU 91 91 27113 1 . THR 92 92 27113 1 . GLN 93 93 27113 1 . GLU 94 94 27113 1 . GLN 95 95 27113 1 . LYS 96 96 27113 1 . GLY 97 97 27113 1 . ASP 98 98 27113 1 . LYS 99 99 27113 1 . PRO 100 100 27113 1 . THR 101 101 27113 1 . THR 102 102 27113 1 . ILE 103 103 27113 1 . VAL 104 104 27113 1 . ARG 105 105 27113 1 . GLU 106 106 27113 1 . PHE 107 107 27113 1 . THR 108 108 27113 1 . ASP 109 109 27113 1 . ASN 110 110 27113 1 . GLU 111 111 27113 1 . LEU 112 112 27113 1 . ILE 113 113 27113 1 . THR 114 114 27113 1 . THR 115 115 27113 1 . LEU 116 116 27113 1 . THR 117 117 27113 1 . ILE 118 118 27113 1 . GLY 119 119 27113 1 . ASN 120 120 27113 1 . VAL 121 121 27113 1 . LYS 122 122 27113 1 . CYS 123 123 27113 1 . VAL 124 124 27113 1 . ARG 125 125 27113 1 . VAL 126 126 27113 1 . TYR 127 127 27113 1 . LYS 128 128 27113 1 . ALA 129 129 27113 1 . VAL 130 130 27113 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 27113 _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 $apo-form_dFABP . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 27113 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 27113 _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 $apo-form_dFABP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET23a . . . 27113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27113 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'apo-form dFABP' '[U-100% 13C; U-100% 15N]' . . 1 $apo-form_dFABP . . 0.75 0.5 1 mM . . . . 27113 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27113 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27113 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27113 1 5 DSS 'natural abundance' . . . . . . na . . na . . . . 27113 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27113 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 27113 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 6.8 . pH 27113 1 pressure 1 . atm 27113 1 temperature 298 . K 27113 1 stop_ save_ ############################ # Computer software used # ############################ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27113 _Software.ID 1 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27113 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27113 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27113 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 27113 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 27113 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 4 '3D HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 5 '3D CB(CA)(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27113 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27113 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 'apo-form dFABP' 'methyl carbon' . . . . ppm 0 internal indirect 0.25 . . . . . 27113 1 H 1 'apo-form dFABP' protons . . . . ppm 0 internal indirect 1.0 . . . . . 27113 1 N 15 'apo-form dFABP' nitrogen . . . . ppm 0 internal indirect 0.1 . . . . . 27113 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27113 1 2 '3D HNCA' . . . 27113 1 3 '3D HN(CO)CA' . . . 27113 1 4 '3D HN(CA)CB' . . . 27113 1 5 '3D CB(CA)(CO)NH' . . . 27113 1 6 '3D HNCO' . . . 27113 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.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 2 2 SER H H 1 7.629 0.004 3 . . . . . . 2 S H . 27113 1 2 . 1 1 2 2 SER C C 13 174.278 0.000 1 . . . . . . 2 S C . 27113 1 3 . 1 1 2 2 SER CA C 13 56.562 0.116 2 . . . . . . 2 S CA . 27113 1 4 . 1 1 2 2 SER CB C 13 62.641 0.000 1 . . . . . . 2 S CB . 27113 1 5 . 1 1 2 2 SER N N 15 113.176 0.061 3 . . . . . . 2 S N . 27113 1 6 . 1 1 3 3 PHE H H 1 8.371 0.005 4 . . . . . . 3 F H . 27113 1 7 . 1 1 3 3 PHE C C 13 173.450 0.000 1 . . . . . . 3 F C . 27113 1 8 . 1 1 3 3 PHE CA C 13 54.291 0.014 2 . . . . . . 3 F CA . 27113 1 9 . 1 1 3 3 PHE CB C 13 37.273 0.105 2 . . . . . . 3 F CB . 27113 1 10 . 1 1 3 3 PHE N N 15 119.083 0.038 4 . . . . . . 3 F N . 27113 1 11 . 1 1 4 4 VAL H H 1 7.109 0.009 8 . . . . . . 4 V H . 27113 1 12 . 1 1 4 4 VAL C C 13 171.173 0.000 1 . . . . . . 4 V C . 27113 1 13 . 1 1 4 4 VAL CA C 13 61.359 0.035 3 . . . . . . 4 V CA . 27113 1 14 . 1 1 4 4 VAL CB C 13 28.572 0.017 3 . . . . . . 4 V CB . 27113 1 15 . 1 1 4 4 VAL N N 15 123.761 0.032 8 . . . . . . 4 V N . 27113 1 16 . 1 1 5 5 GLY H H 1 9.396 0.018 7 . . . . . . 5 G H . 27113 1 17 . 1 1 5 5 GLY C C 13 174.712 0.000 1 . . . . . . 5 G C . 27113 1 18 . 1 1 5 5 GLY CA C 13 42.860 0.031 3 . . . . . . 5 G CA . 27113 1 19 . 1 1 5 5 GLY N N 15 115.327 0.060 7 . . . . . . 5 G N . 27113 1 20 . 1 1 6 6 LYS H H 1 7.437 0.004 6 . . . . . . 6 K H . 27113 1 21 . 1 1 6 6 LYS C C 13 174.113 0.000 1 . . . . . . 6 K C . 27113 1 22 . 1 1 6 6 LYS CA C 13 52.738 0.037 3 . . . . . . 6 K CA . 27113 1 23 . 1 1 6 6 LYS CB C 13 31.396 0.000 1 . . . . . . 6 K CB . 27113 1 24 . 1 1 6 6 LYS N N 15 119.742 0.019 6 . . . . . . 6 K N . 27113 1 25 . 1 1 7 7 LYS H H 1 8.275 0.001 4 . . . . . . 7 K H . 27113 1 26 . 1 1 7 7 LYS C C 13 171.094 0.000 1 . . . . . . 7 K C . 27113 1 27 . 1 1 7 7 LYS CA C 13 56.442 0.000 1 . . . . . . 7 K CA . 27113 1 28 . 1 1 7 7 LYS CB C 13 36.397 0.029 2 . . . . . . 7 K CB . 27113 1 29 . 1 1 7 7 LYS N N 15 122.651 0.022 4 . . . . . . 7 K N . 27113 1 30 . 1 1 8 8 TYR H H 1 8.730 0.008 5 . . . . . . 8 Y H . 27113 1 31 . 1 1 8 8 TYR N N 15 119.786 0.122 5 . . . . . . 8 Y N . 27113 1 32 . 1 1 10 10 LEU H H 1 8.064 0.004 2 . . . . . . 10 L H . 27113 1 33 . 1 1 10 10 LEU C C 13 174.676 0.000 1 . . . . . . 10 L C . 27113 1 34 . 1 1 10 10 LEU CA C 13 55.184 0.020 2 . . . . . . 10 L CA . 27113 1 35 . 1 1 10 10 LEU CB C 13 39.278 0.022 2 . . . . . . 10 L CB . 27113 1 36 . 1 1 10 10 LEU N N 15 130.219 0.046 2 . . . . . . 10 L N . 27113 1 37 . 1 1 11 11 ASP H H 1 9.578 0.016 8 . . . . . . 11 D H . 27113 1 38 . 1 1 11 11 ASP C C 13 173.973 0.000 1 . . . . . . 11 D C . 27113 1 39 . 1 1 11 11 ASP CA C 13 52.470 0.006 2 . . . . . . 11 D CA . 27113 1 40 . 1 1 11 11 ASP CB C 13 43.453 0.069 3 . . . . . . 11 D CB . 27113 1 41 . 1 1 11 11 ASP N N 15 127.662 0.033 8 . . . . . . 11 D N . 27113 1 42 . 1 1 12 12 LYS H H 1 7.742 0.009 7 . . . . . . 12 K H . 27113 1 43 . 1 1 12 12 LYS C C 13 174.644 0.000 1 . . . . . . 12 K C . 27113 1 44 . 1 1 12 12 LYS CA C 13 52.609 0.028 2 . . . . . . 12 K CA . 27113 1 45 . 1 1 12 12 LYS CB C 13 33.545 0.000 1 . . . . . . 12 K CB . 27113 1 46 . 1 1 12 12 LYS N N 15 115.526 0.023 7 . . . . . . 12 K N . 27113 1 47 . 1 1 13 13 SER H H 1 8.476 0.012 5 . . . . . . 13 S H . 27113 1 48 . 1 1 13 13 SER C C 13 175.531 0.000 1 . . . . . . 13 S C . 27113 1 49 . 1 1 13 13 SER CA C 13 54.433 0.036 3 . . . . . . 13 S CA . 27113 1 50 . 1 1 13 13 SER CB C 13 61.868 0.024 3 . . . . . . 13 S CB . 27113 1 51 . 1 1 13 13 SER N N 15 116.080 0.155 5 . . . . . . 13 S N . 27113 1 52 . 1 1 14 14 GLU H H 1 8.754 0.009 8 . . . . . . 14 E H . 27113 1 53 . 1 1 14 14 GLU C C 13 172.869 0.000 1 . . . . . . 14 E C . 27113 1 54 . 1 1 14 14 GLU CA C 13 52.573 0.019 3 . . . . . . 14 E CA . 27113 1 55 . 1 1 14 14 GLU CB C 13 30.135 0.014 3 . . . . . . 14 E CB . 27113 1 56 . 1 1 14 14 GLU N N 15 128.236 0.051 8 . . . . . . 14 E N . 27113 1 57 . 1 1 15 15 ASN H H 1 9.357 0.003 7 . . . . . . 15 N H . 27113 1 58 . 1 1 15 15 ASN C C 13 172.888 0.000 1 . . . . . . 15 N C . 27113 1 59 . 1 1 15 15 ASN CA C 13 51.595 0.051 3 . . . . . . 15 N CA . 27113 1 60 . 1 1 15 15 ASN N N 15 121.367 0.025 7 . . . . . . 15 N N . 27113 1 61 . 1 1 16 16 PHE H H 1 8.652 0.002 5 . . . . . . 16 F H . 27113 1 62 . 1 1 16 16 PHE C C 13 171.199 0.000 1 . . . . . . 16 F C . 27113 1 63 . 1 1 16 16 PHE CA C 13 56.989 0.023 3 . . . . . . 16 F CA . 27113 1 64 . 1 1 16 16 PHE N N 15 120.305 0.045 5 . . . . . . 16 F N . 27113 1 65 . 1 1 17 17 ASP H H 1 8.682 0.004 5 . . . . . . 17 D H . 27113 1 66 . 1 1 17 17 ASP CA C 13 56.059 0.000 1 . . . . . . 17 D CA . 27113 1 67 . 1 1 17 17 ASP N N 15 119.821 0.089 5 . . . . . . 17 D N . 27113 1 68 . 1 1 19 19 TYR H H 1 7.534 0.013 8 . . . . . . 19 Y H . 27113 1 69 . 1 1 19 19 TYR CA C 13 59.965 0.045 3 . . . . . . 19 Y CA . 27113 1 70 . 1 1 19 19 TYR CB C 13 36.268 0.044 3 . . . . . . 19 Y CB . 27113 1 71 . 1 1 19 19 TYR N N 15 120.132 0.047 8 . . . . . . 19 Y N . 27113 1 72 . 1 1 20 20 MET H H 1 8.163 0.004 7 . . . . . . 20 M H . 27113 1 73 . 1 1 20 20 MET C C 13 170.324 0.000 1 . . . . . . 20 M C . 27113 1 74 . 1 1 20 20 MET CA C 13 57.489 0.005 2 . . . . . . 20 M CA . 27113 1 75 . 1 1 20 20 MET CB C 13 31.844 0.002 2 . . . . . . 20 M CB . 27113 1 76 . 1 1 20 20 MET N N 15 115.718 0.040 7 . . . . . . 20 M N . 27113 1 77 . 1 1 21 21 LYS H H 1 8.556 0.003 6 . . . . . . 21 K H . 27113 1 78 . 1 1 21 21 LYS C C 13 168.467 0.000 1 . . . . . . 21 K C . 27113 1 79 . 1 1 21 21 LYS CA C 13 57.479 0.041 3 . . . . . . 21 K CA . 27113 1 80 . 1 1 21 21 LYS CB C 13 29.623 0.094 2 . . . . . . 21 K CB . 27113 1 81 . 1 1 21 21 LYS N N 15 119.928 0.017 6 . . . . . . 21 K N . 27113 1 82 . 1 1 22 22 GLU H H 1 7.786 0.011 7 . . . . . . 22 E H . 27113 1 83 . 1 1 22 22 GLU C C 13 170.822 0.000 1 . . . . . . 22 E C . 27113 1 84 . 1 1 22 22 GLU CA C 13 55.608 0.050 3 . . . . . . 22 E CA . 27113 1 85 . 1 1 22 22 GLU CB C 13 26.404 0.094 2 . . . . . . 22 E CB . 27113 1 86 . 1 1 22 22 GLU N N 15 121.749 0.067 7 . . . . . . 22 E N . 27113 1 87 . 1 1 23 23 LEU H H 1 7.222 0.007 7 . . . . . . 23 L H . 27113 1 88 . 1 1 23 23 LEU C C 13 171.692 0.000 1 . . . . . . 23 L C . 27113 1 89 . 1 1 23 23 LEU CA C 13 52.734 0.029 3 . . . . . . 23 L CA . 27113 1 90 . 1 1 23 23 LEU CB C 13 41.154 0.029 2 . . . . . . 23 L CB . 27113 1 91 . 1 1 23 23 LEU N N 15 117.227 0.060 7 . . . . . . 23 L N . 27113 1 92 . 1 1 24 24 GLY H H 1 7.568 0.005 6 . . . . . . 24 G H . 27113 1 93 . 1 1 24 24 GLY CA C 13 42.159 0.129 2 . . . . . . 24 G CA . 27113 1 94 . 1 1 24 24 GLY N N 15 106.156 0.050 6 . . . . . . 24 G N . 27113 1 95 . 1 1 25 25 VAL H H 1 8.040 0.000 1 . . . . . . 25 V H . 27113 1 96 . 1 1 25 25 VAL N N 15 107.638 0.000 1 . . . . . . 25 V N . 27113 1 97 . 1 1 26 26 GLY H H 1 8.044 0.000 1 . . . . . . 26 G H . 27113 1 98 . 1 1 26 26 GLY C C 13 171.986 0.000 1 . . . . . . 26 G C . 27113 1 99 . 1 1 26 26 GLY CA C 13 48.513 0.004 2 . . . . . . 26 G CA . 27113 1 100 . 1 1 26 26 GLY N N 15 107.597 0.000 1 . . . . . . 26 G N . 27113 1 101 . 1 1 27 27 LEU H H 1 8.252 0.003 5 . . . . . . 27 L H . 27113 1 102 . 1 1 27 27 LEU C C 13 173.905 0.000 1 . . . . . . 27 L C . 27113 1 103 . 1 1 27 27 LEU CA C 13 56.695 0.012 3 . . . . . . 27 L CA . 27113 1 104 . 1 1 27 27 LEU CB C 13 39.669 0.009 2 . . . . . . 27 L CB . 27113 1 105 . 1 1 27 27 LEU N N 15 116.885 0.016 5 . . . . . . 27 L N . 27113 1 106 . 1 1 28 28 VAL H H 1 8.300 0.005 8 . . . . . . 28 V H . 27113 1 107 . 1 1 28 28 VAL C C 13 170.272 0.000 1 . . . . . . 28 V C . 27113 1 108 . 1 1 28 28 VAL CA C 13 64.026 0.017 2 . . . . . . 28 V CA . 27113 1 109 . 1 1 28 28 VAL CB C 13 28.668 0.002 2 . . . . . . 28 V CB . 27113 1 110 . 1 1 28 28 VAL N N 15 117.978 0.048 8 . . . . . . 28 V N . 27113 1 111 . 1 1 29 29 THR H H 1 7.435 0.010 5 . . . . . . 29 T H . 27113 1 112 . 1 1 29 29 THR CA C 13 63.758 0.000 1 . . . . . . 29 T CA . 27113 1 113 . 1 1 29 29 THR N N 15 117.824 0.022 5 . . . . . . 29 T N . 27113 1 114 . 1 1 30 30 ARG H H 1 7.752 0.000 6 . . . . . . 30 R H . 27113 1 115 . 1 1 30 30 ARG C C 13 173.883 0.000 1 . . . . . . 30 R C . 27113 1 116 . 1 1 30 30 ARG CA C 13 58.95 0.000 1 . . . . . . 30 R CA . 27113 1 117 . 1 1 30 30 ARG N N 15 122.678 0.000 6 . . . . . . 30 R N . 27113 1 118 . 1 1 31 31 LYS H H 1 8.639 0.000 3 . . . . . . 31 K H . 27113 1 119 . 1 1 31 31 LYS C C 13 168.376 0.000 1 . . . . . . 31 K C . 27113 1 120 . 1 1 31 31 LYS CA C 13 57.033 0.006 3 . . . . . . 31 K CA . 27113 1 121 . 1 1 31 31 LYS N N 15 116.791 0.036 3 . . . . . . 31 K N . 27113 1 122 . 1 1 32 32 MET H H 1 7.256 0.003 5 . . . . . . 32 M H . 27113 1 123 . 1 1 32 32 MET C C 13 169.594 0.000 1 . . . . . . 32 M C . 27113 1 124 . 1 1 32 32 MET CA C 13 55.005 0.015 3 . . . . . . 32 M CA . 27113 1 125 . 1 1 32 32 MET N N 15 117.672 0.041 5 . . . . . . 32 M N . 27113 1 126 . 1 1 33 33 GLY H H 1 8.942 0.004 5 . . . . . . 33 G H . 27113 1 127 . 1 1 33 33 GLY C C 13 173.321 0.000 1 . . . . . . 33 G C . 27113 1 128 . 1 1 33 33 GLY CA C 13 45.229 0.006 3 . . . . . . 33 G CA . 27113 1 129 . 1 1 33 33 GLY N N 15 107.835 0.055 5 . . . . . . 33 G N . 27113 1 130 . 1 1 34 34 ASN H H 1 8.371 0.007 6 . . . . . . 34 N H . 27113 1 131 . 1 1 34 34 ASN C C 13 173.103 0.000 1 . . . . . . 34 N C . 27113 1 132 . 1 1 34 34 ASN CA C 13 52.627 0.034 3 . . . . . . 34 N CA . 27113 1 133 . 1 1 34 34 ASN CB C 13 36.795 0.003 3 . . . . . . 34 N CB . 27113 1 134 . 1 1 34 34 ASN N N 15 117.228 0.137 6 . . . . . . 34 N N . 27113 1 135 . 1 1 35 35 SER H H 1 7.590 0.004 8 . . . . . . 35 S H . 27113 1 136 . 1 1 35 35 SER C C 13 174.442 0.000 1 . . . . . . 35 S C . 27113 1 137 . 1 1 35 35 SER CA C 13 56.439 0.028 3 . . . . . . 35 S CA . 27113 1 138 . 1 1 35 35 SER CB C 13 62.296 0.009 3 . . . . . . 35 S CB . 27113 1 139 . 1 1 35 35 SER N N 15 112.905 0.038 8 . . . . . . 35 S N . 27113 1 140 . 1 1 36 36 LEU H H 1 7.153 0.005 8 . . . . . . 36 L H . 27113 1 141 . 1 1 36 36 LEU C C 13 172.082 0.000 1 . . . . . . 36 L C . 27113 1 142 . 1 1 36 36 LEU CA C 13 52.298 0.000 1 . . . . . . 36 L CA . 27113 1 143 . 1 1 36 36 LEU CB C 13 41.586 0.000 1 . . . . . . 36 L CB . 27113 1 144 . 1 1 36 36 LEU N N 15 120.795 0.044 8 . . . . . . 36 L N . 27113 1 145 . 1 1 38 38 PRO C C 13 177.482 0.000 1 . . . . . . 38 P C . 27113 1 146 . 1 1 38 38 PRO CA C 13 61.468 0.000 2 . . . . . . 38 P CA . 27113 1 147 . 1 1 39 39 THR H H 1 7.513 0.004 4 . . . . . . 39 T H . 27113 1 148 . 1 1 39 39 THR C C 13 172.227 0.000 1 . . . . . . 39 T C . 27113 1 149 . 1 1 39 39 THR CA C 13 63.519 0.004 2 . . . . . . 39 T CA . 27113 1 150 . 1 1 39 39 THR N N 15 117.857 0.031 4 . . . . . . 39 T N . 27113 1 151 . 1 1 40 40 VAL H H 1 8.498 0.003 3 . . . . . . 40 V H . 27113 1 152 . 1 1 40 40 VAL CA C 13 58.161 0.027 2 . . . . . . 40 V CA . 27113 1 153 . 1 1 40 40 VAL N N 15 123.134 0.031 3 . . . . . . 40 V N . 27113 1 154 . 1 1 41 41 GLU H H 1 8.395 0.004 4 . . . . . . 41 E H . 27113 1 155 . 1 1 41 41 GLU C C 13 173.796 0.000 1 . . . . . . 41 E C . 27113 1 156 . 1 1 41 41 GLU CA C 13 52.752 0.012 3 . . . . . . 41 E CA . 27113 1 157 . 1 1 41 41 GLU N N 15 123.950 0.032 4 . . . . . . 41 E N . 27113 1 158 . 1 1 42 42 VAL H H 1 10.093 0.010 5 . . . . . . 42 V H . 27113 1 159 . 1 1 42 42 VAL C C 13 173.512 0.000 1 . . . . . . 42 V C . 27113 1 160 . 1 1 42 42 VAL CA C 13 58.014 0.032 3 . . . . . . 42 V CA . 27113 1 161 . 1 1 42 42 VAL CB C 13 30.689 0.015 2 . . . . . . 42 V CB . 27113 1 162 . 1 1 42 42 VAL N N 15 129.758 0.036 5 . . . . . . 42 V N . 27113 1 163 . 1 1 43 43 THR H H 1 9.343 0.004 8 . . . . . . 43 T H . 27113 1 164 . 1 1 43 43 THR C C 13 176.618 0.000 1 . . . . . . 43 T C . 27113 1 165 . 1 1 43 43 THR CA C 13 57.327 0.021 3 . . . . . . 43 T CA . 27113 1 166 . 1 1 43 43 THR CB C 13 68.849 0.002 3 . . . . . . 43 T CB . 27113 1 167 . 1 1 43 43 THR N N 15 118.572 0.016 8 . . . . . . 43 T N . 27113 1 168 . 1 1 44 44 LEU H H 1 8.063 0.004 6 . . . . . . 44 L H . 27113 1 169 . 1 1 44 44 LEU C C 13 174.191 0.000 1 . . . . . . 44 L C . 27113 1 170 . 1 1 44 44 LEU N N 15 121.270 0.018 6 . . . . . . 44 L N . 27113 1 171 . 1 1 45 45 GLU H H 1 7.993 0.004 4 . . . . . . 45 E H . 27113 1 172 . 1 1 45 45 GLU C C 13 172.694 0.000 1 . . . . . . 45 E C . 27113 1 173 . 1 1 45 45 GLU CA C 13 52.315 0.006 3 . . . . . . 45 E CA . 27113 1 174 . 1 1 45 45 GLU CB C 13 28.597 0.020 3 . . . . . . 45 E CB . 27113 1 175 . 1 1 45 45 GLU N N 15 127.535 0.030 4 . . . . . . 45 E N . 27113 1 176 . 1 1 46 46 GLY H H 1 8.878 0.003 7 . . . . . . 46 G H . 27113 1 177 . 1 1 46 46 GLY C C 13 175.548 0.000 1 . . . . . . 46 G C . 27113 1 178 . 1 1 46 46 GLY CA C 13 44.944 0.008 3 . . . . . . 46 G CA . 27113 1 179 . 1 1 46 46 GLY N N 15 117.792 0.021 7 . . . . . . 46 G N . 27113 1 180 . 1 1 47 47 ASP H H 1 8.287 0.003 6 . . . . . . 47 D H . 27113 1 181 . 1 1 47 47 ASP C C 13 173.771 0.000 1 . . . . . . 47 D C . 27113 1 182 . 1 1 47 47 ASP CA C 13 50.248 0.000 1 . . . . . . 47 D CA . 27113 1 183 . 1 1 47 47 ASP CB C 13 38.434 0.000 1 . . . . . . 47 D CB . 27113 1 184 . 1 1 47 47 ASP N N 15 126.499 0.017 6 . . . . . . 47 D N . 27113 1 185 . 1 1 48 48 THR H H 1 7.974 0.020 2 . . . . . . 48 T H . 27113 1 186 . 1 1 48 48 THR C C 13 174.331 0.000 1 . . . . . . 48 T C . 27113 1 187 . 1 1 48 48 THR CA C 13 59.777 0.005 2 . . . . . . 48 T CA . 27113 1 188 . 1 1 48 48 THR CB C 13 67.199 0.000 1 . . . . . . 48 T CB . 27113 1 189 . 1 1 48 48 THR N N 15 116.108 0.164 2 . . . . . . 48 T N . 27113 1 190 . 1 1 49 49 TYR H H 1 9.019 0.006 6 . . . . . . 49 Y H . 27113 1 191 . 1 1 49 49 TYR CA C 13 54.929 0.000 1 . . . . . . 49 Y CA . 27113 1 192 . 1 1 49 49 TYR N N 15 133.102 0.048 6 . . . . . . 49 Y N . 27113 1 193 . 1 1 51 51 LEU H H 1 8.887 0.000 1 . . . . . . 51 L H . 27113 1 194 . 1 1 51 51 LEU C C 13 176.170 0.000 1 . . . . . . 51 L C . 27113 1 195 . 1 1 51 51 LEU N N 15 120.249 0.000 1 . . . . . . 51 L N . 27113 1 196 . 1 1 52 52 THR H H 1 9.283 0.004 2 . . . . . . 52 T H . 27113 1 197 . 1 1 52 52 THR C C 13 171.070 0.000 1 . . . . . . 52 T C . 27113 1 198 . 1 1 52 52 THR N N 15 119.432 0.040 2 . . . . . . 52 T N . 27113 1 199 . 1 1 53 53 THR H H 1 9.219 0.010 3 . . . . . . 53 T H . 27113 1 200 . 1 1 53 53 THR CB C 13 68.031 0.000 1 . . . . . . 53 T CB . 27113 1 201 . 1 1 53 53 THR N N 15 119.346 0.036 3 . . . . . . 53 T N . 27113 1 202 . 1 1 54 54 THR C C 13 175.007 0.000 1 . . . . . . 54 T C . 27113 1 203 . 1 1 54 54 THR CA C 13 59.278 0.023 2 . . . . . . 54 T CA . 27113 1 204 . 1 1 54 54 THR CB C 13 67.068 0.268 2 . . . . . . 54 T CB . 27113 1 205 . 1 1 55 55 SER H H 1 9.385 0.004 6 . . . . . . 55 S H . 27113 1 206 . 1 1 55 55 SER CA C 13 53.770 0.003 2 . . . . . . 55 S CA . 27113 1 207 . 1 1 55 55 SER CB C 13 63.111 0.002 2 . . . . . . 55 S CB . 27113 1 208 . 1 1 55 55 SER N N 15 122.630 0.030 6 . . . . . . 55 S N . 27113 1 209 . 1 1 56 56 THR H H 1 8.576 0.003 5 . . . . . . 56 T H . 27113 1 210 . 1 1 56 56 THR C C 13 173.877 0.000 1 . . . . . . 56 T C . 27113 1 211 . 1 1 56 56 THR CA C 13 61.573 0.034 2 . . . . . . 56 T CA . 27113 1 212 . 1 1 56 56 THR CB C 13 65.714 0.000 1 . . . . . . 56 T CB . 27113 1 213 . 1 1 56 56 THR N N 15 127.403 0.063 5 . . . . . . 56 T N . 27113 1 214 . 1 1 57 57 PHE H H 1 7.220 0.009 6 . . . . . . 57 F H . 27113 1 215 . 1 1 57 57 PHE C C 13 174.211 0.000 1 . . . . . . 57 F C . 27113 1 216 . 1 1 57 57 PHE CA C 13 55.548 0.008 3 . . . . . . 57 F CA . 27113 1 217 . 1 1 57 57 PHE CB C 13 39.029 0.096 2 . . . . . . 57 F CB . 27113 1 218 . 1 1 57 57 PHE N N 15 119.061 0.125 6 . . . . . . 57 F N . 27113 1 219 . 1 1 58 58 LYS H H 1 6.924 0.003 8 . . . . . . 58 K H . 27113 1 220 . 1 1 58 58 LYS C C 13 174.163 0.000 1 . . . . . . 58 K C . 27113 1 221 . 1 1 58 58 LYS CA C 13 53.572 0.015 3 . . . . . . 58 K CA . 27113 1 222 . 1 1 58 58 LYS CB C 13 33.834 0.039 3 . . . . . . 58 K CB . 27113 1 223 . 1 1 58 58 LYS N N 15 116.377 0.054 8 . . . . . . 58 K N . 27113 1 224 . 1 1 59 59 THR H H 1 8.532 0.005 8 . . . . . . 59 T H . 27113 1 225 . 1 1 59 59 THR CA C 13 58.992 0.000 1 . . . . . . 59 T CA . 27113 1 226 . 1 1 59 59 THR CB C 13 68.481 0.000 1 . . . . . . 59 T CB . 27113 1 227 . 1 1 59 59 THR N N 15 122.039 0.029 8 . . . . . . 59 T N . 27113 1 228 . 1 1 60 60 SER C C 13 177.500 0.000 1 . . . . . . 60 S C . 27113 1 229 . 1 1 60 60 SER CA C 13 56.341 0.003 3 . . . . . . 60 S CA . 27113 1 230 . 1 1 60 60 SER CB C 13 64.320 0.000 3 . . . . . . 60 S CB . 27113 1 231 . 1 1 61 61 ALA H H 1 9.077 0.022 6 . . . . . . 61 A H . 27113 1 232 . 1 1 61 61 ALA C C 13 175.306 0.000 1 . . . . . . 61 A C . 27113 1 233 . 1 1 61 61 ALA CA C 13 50.663 0.086 3 . . . . . . 61 A CA . 27113 1 234 . 1 1 61 61 ALA N N 15 128.984 0.019 6 . . . . . . 61 A N . 27113 1 235 . 1 1 62 62 ILE H H 1 8.736 0.006 5 . . . . . . 62 I H . 27113 1 236 . 1 1 62 62 ILE C C 13 175.124 0.000 1 . . . . . . 62 I C . 27113 1 237 . 1 1 62 62 ILE CA C 13 59.347 0.099 3 . . . . . . 62 I CA . 27113 1 238 . 1 1 62 62 ILE N N 15 127.274 0.026 5 . . . . . . 62 I N . 27113 1 239 . 1 1 63 63 SER H H 1 8.999 0.002 5 . . . . . . 63 S H . 27113 1 240 . 1 1 63 63 SER C C 13 176.825 0.000 1 . . . . . . 63 S C . 27113 1 241 . 1 1 63 63 SER CA C 13 54.009 0.042 3 . . . . . . 63 S CA . 27113 1 242 . 1 1 63 63 SER CB C 13 65.133 0.006 2 . . . . . . 63 S CB . 27113 1 243 . 1 1 63 63 SER N N 15 121.706 0.014 5 . . . . . . 63 S N . 27113 1 244 . 1 1 64 64 PHE H H 1 7.977 0.004 8 . . . . . . 64 F H . 27113 1 245 . 1 1 64 64 PHE C C 13 174.678 0.000 1 . . . . . . 64 F C . 27113 1 246 . 1 1 64 64 PHE CA C 13 58.708 0.000 1 . . . . . . 64 F CA . 27113 1 247 . 1 1 64 64 PHE CB C 13 39.338 0.104 3 . . . . . . 64 F CB . 27113 1 248 . 1 1 64 64 PHE N N 15 118.038 0.025 8 . . . . . . 64 F N . 27113 1 249 . 1 1 65 65 LYS H H 1 9.833 0.007 4 . . . . . . 65 K H . 27113 1 250 . 1 1 65 65 LYS CB C 13 31.786 0.004 2 . . . . . . 65 K CB . 27113 1 251 . 1 1 65 65 LYS N N 15 130.264 0.034 4 . . . . . . 65 K N . 27113 1 252 . 1 1 66 66 LEU H H 1 9.169 0.014 4 . . . . . . 66 L H . 27113 1 253 . 1 1 66 66 LEU C C 13 169.205 0.000 1 . . . . . . 66 L C . 27113 1 254 . 1 1 66 66 LEU CA C 13 53.211 0.004 3 . . . . . . 66 L CA . 27113 1 255 . 1 1 66 66 LEU N N 15 123.133 0.075 4 . . . . . . 66 L N . 27113 1 256 . 1 1 67 67 GLY H H 1 9.289 0.004 5 . . . . . . 67 G H . 27113 1 257 . 1 1 67 67 GLY C C 13 175.531 0.000 1 . . . . . . 67 G C . 27113 1 258 . 1 1 67 67 GLY CA C 13 43.606 0.015 3 . . . . . . 67 G CA . 27113 1 259 . 1 1 67 67 GLY N N 15 108.502 0.028 5 . . . . . . 67 G N . 27113 1 260 . 1 1 68 68 VAL H H 1 7.562 0.005 5 . . . . . . 68 V H . 27113 1 261 . 1 1 68 68 VAL C C 13 172.180 0.000 1 . . . . . . 68 V C . 27113 1 262 . 1 1 68 68 VAL CA C 13 59.121 0.020 2 . . . . . . 68 V CA . 27113 1 263 . 1 1 68 68 VAL N N 15 120.737 0.009 5 . . . . . . 68 V N . 27113 1 264 . 1 1 69 69 GLU H H 1 9.102 0.007 3 . . . . . . 69 E H . 27113 1 265 . 1 1 69 69 GLU C C 13 174.037 0.000 1 . . . . . . 69 E C . 27113 1 266 . 1 1 69 69 GLU N N 15 132.578 0.075 3 . . . . . . 69 E N . 27113 1 267 . 1 1 70 70 PHE H H 1 8.974 0.005 3 . . . . . . 70 F H . 27113 1 268 . 1 1 70 70 PHE C C 13 172.003 0.000 1 . . . . . . 70 F C . 27113 1 269 . 1 1 70 70 PHE CA C 13 60.174 0.006 2 . . . . . . 70 F CA . 27113 1 270 . 1 1 70 70 PHE CB C 13 39.255 0.059 3 . . . . . . 70 F CB . 27113 1 271 . 1 1 70 70 PHE N N 15 126.714 0.050 3 . . . . . . 70 F N . 27113 1 272 . 1 1 71 71 ASP H H 1 8.728 0.004 6 . . . . . . 71 D H . 27113 1 273 . 1 1 71 71 ASP C C 13 174.543 0.000 1 . . . . . . 71 D C . 27113 1 274 . 1 1 71 71 ASP N N 15 114.744 0.037 6 . . . . . . 71 D N . 27113 1 275 . 1 1 72 72 GLU H H 1 8.246 0.005 3 . . . . . . 72 E H . 27113 1 276 . 1 1 72 72 GLU C C 13 174.048 0.000 1 . . . . . . 72 E C . 27113 1 277 . 1 1 72 72 GLU CA C 13 56.720 0.000 1 . . . . . . 72 E CA . 27113 1 278 . 1 1 72 72 GLU N N 15 120.761 0.008 3 . . . . . . 72 E N . 27113 1 279 . 1 1 73 73 GLU H H 1 7.386 0.004 4 . . . . . . 73 E H . 27113 1 280 . 1 1 73 73 GLU CA C 13 60.204 0.000 1 . . . . . . 73 E CA . 27113 1 281 . 1 1 73 73 GLU CB C 13 29.430 0.128 3 . . . . . . 73 E CB . 27113 1 282 . 1 1 73 73 GLU N N 15 120.778 0.021 4 . . . . . . 73 E N . 27113 1 283 . 1 1 74 74 THR H H 1 8.119 0.005 2 . . . . . . 74 T H . 27113 1 284 . 1 1 74 74 THR N N 15 115.278 0.027 2 . . . . . . 74 T N . 27113 1 285 . 1 1 75 75 LEU H H 1 9.000 0.000 1 . . . . . . 75 L H . 27113 1 286 . 1 1 75 75 LEU C C 13 171.584 0.000 1 . . . . . . 75 L C . 27113 1 287 . 1 1 75 75 LEU CA C 13 55.738 0.075 3 . . . . . . 75 L CA . 27113 1 288 . 1 1 75 75 LEU N N 15 118.748 0.000 1 . . . . . . 75 L N . 27113 1 289 . 1 1 76 76 ASP H H 1 9.333 0.010 5 . . . . . . 76 D H . 27113 1 290 . 1 1 76 76 ASP C C 13 173.619 0.000 1 . . . . . . 76 D C . 27113 1 291 . 1 1 76 76 ASP CA C 13 50.464 0.081 3 . . . . . . 76 D CA . 27113 1 292 . 1 1 76 76 ASP N N 15 109.246 0.155 5 . . . . . . 76 D N . 27113 1 293 . 1 1 77 77 GLY H H 1 7.812 0.003 5 . . . . . . 77 G H . 27113 1 294 . 1 1 77 77 GLY C C 13 173.409 0.000 1 . . . . . . 77 G C . 27113 1 295 . 1 1 77 77 GLY CA C 13 43.252 0.103 3 . . . . . . 77 G CA . 27113 1 296 . 1 1 77 77 GLY N N 15 108.343 0.017 5 . . . . . . 77 G N . 27113 1 297 . 1 1 78 78 ARG H H 1 7.537 0.006 6 . . . . . . 78 R H . 27113 1 298 . 1 1 78 78 ARG C C 13 173.393 0.000 1 . . . . . . 78 R C . 27113 1 299 . 1 1 78 78 ARG CA C 13 53.161 0.031 3 . . . . . . 78 R CA . 27113 1 300 . 1 1 78 78 ARG CB C 13 28.971 0.009 3 . . . . . . 78 R CB . 27113 1 301 . 1 1 78 78 ARG N N 15 119.077 0.020 6 . . . . . . 78 R N . 27113 1 302 . 1 1 79 79 ASN H H 1 8.398 0.004 8 . . . . . . 79 N H . 27113 1 303 . 1 1 79 79 ASN C C 13 173.815 0.000 1 . . . . . . 79 N C . 27113 1 304 . 1 1 79 79 ASN CA C 13 50.749 0.012 3 . . . . . . 79 N CA . 27113 1 305 . 1 1 79 79 ASN CB C 13 37.187 0.006 3 . . . . . . 79 N CB . 27113 1 306 . 1 1 79 79 ASN N N 15 120.372 0.027 8 . . . . . . 79 N N . 27113 1 307 . 1 1 80 80 VAL H H 1 8.885 0.005 6 . . . . . . 80 V H . 27113 1 308 . 1 1 80 80 VAL N N 15 117.009 0.046 6 . . . . . . 80 V N . 27113 1 309 . 1 1 81 81 LYS H H 1 8.264 0.000 1 . . . . . . 81 K H . 27113 1 310 . 1 1 81 81 LYS C C 13 173.674 0.000 1 . . . . . . 81 K C . 27113 1 311 . 1 1 81 81 LYS CA C 13 59.550 0.003 2 . . . . . . 81 K CA . 27113 1 312 . 1 1 81 81 LYS CB C 13 31.549 0.000 1 . . . . . . 81 K CB . 27113 1 313 . 1 1 81 81 LYS N N 15 115.874 0.000 1 . . . . . . 81 K N . 27113 1 314 . 1 1 82 82 SER H H 1 8.560 0.002 6 . . . . . . 82 S H . 27113 1 315 . 1 1 82 82 SER C C 13 172.022 0.000 1 . . . . . . 82 S C . 27113 1 316 . 1 1 82 82 SER CA C 13 57.790 0.017 3 . . . . . . 82 S CA . 27113 1 317 . 1 1 82 82 SER N N 15 111.312 0.071 6 . . . . . . 82 S N . 27113 1 318 . 1 1 83 83 ILE H H 1 9.766 0.002 5 . . . . . . 83 I H . 27113 1 319 . 1 1 83 83 ILE C C 13 174.981 0.000 1 . . . . . . 83 I C . 27113 1 320 . 1 1 83 83 ILE CA C 13 58.473 0.038 3 . . . . . . 83 I CA . 27113 1 321 . 1 1 83 83 ILE N N 15 127.079 0.033 5 . . . . . . 83 I N . 27113 1 322 . 1 1 84 84 ILE H H 1 9.928 0.003 5 . . . . . . 84 I H . 27113 1 323 . 1 1 84 84 ILE C C 13 173.813 0.000 1 . . . . . . 84 I C . 27113 1 324 . 1 1 84 84 ILE CA C 13 57.255 0.071 2 . . . . . . 84 I CA . 27113 1 325 . 1 1 84 84 ILE CB C 13 35.974 0.019 2 . . . . . . 84 I CB . 27113 1 326 . 1 1 84 84 ILE N N 15 129.726 0.061 5 . . . . . . 84 I N . 27113 1 327 . 1 1 85 85 THR H H 1 8.729 0.005 7 . . . . . . 85 T H . 27113 1 328 . 1 1 85 85 THR C C 13 176.567 0.000 1 . . . . . . 85 T C . 27113 1 329 . 1 1 85 85 THR CA C 13 56.973 0.008 3 . . . . . . 85 T CA . 27113 1 330 . 1 1 85 85 THR CB C 13 69.495 0.007 3 . . . . . . 85 T CB . 27113 1 331 . 1 1 85 85 THR N N 15 116.998 0.041 7 . . . . . . 85 T N . 27113 1 332 . 1 1 86 86 LEU H H 1 8.697 0.003 8 . . . . . . 86 L H . 27113 1 333 . 1 1 86 86 LEU C C 13 173.876 0.000 1 . . . . . . 86 L C . 27113 1 334 . 1 1 86 86 LEU CA C 13 51.276 0.003 3 . . . . . . 86 L CA . 27113 1 335 . 1 1 86 86 LEU CB C 13 44.943 0.020 3 . . . . . . 86 L CB . 27113 1 336 . 1 1 86 86 LEU N N 15 123.470 0.018 8 . . . . . . 86 L N . 27113 1 337 . 1 1 87 87 ASP H H 1 8.523 0.004 8 . . . . . . 87 D H . 27113 1 338 . 1 1 87 87 ASP C C 13 172.160 0.000 1 . . . . . . 87 D C . 27113 1 339 . 1 1 87 87 ASP CA C 13 50.516 0.012 3 . . . . . . 87 D CA . 27113 1 340 . 1 1 87 87 ASP CB C 13 40.030 0.011 3 . . . . . . 87 D CB . 27113 1 341 . 1 1 87 87 ASP N N 15 126.748 0.039 8 . . . . . . 87 D N . 27113 1 342 . 1 1 88 88 GLY H H 1 9.037 0.004 7 . . . . . . 88 G H . 27113 1 343 . 1 1 88 88 GLY C C 13 175.302 0.000 1 . . . . . . 88 G C . 27113 1 344 . 1 1 88 88 GLY CA C 13 45.265 0.001 3 . . . . . . 88 G CA . 27113 1 345 . 1 1 88 88 GLY N N 15 116.642 0.012 7 . . . . . . 88 G N . 27113 1 346 . 1 1 89 89 ASN H H 1 8.637 0.002 6 . . . . . . 89 N H . 27113 1 347 . 1 1 89 89 ASN C C 13 175.536 0.000 1 . . . . . . 89 N C . 27113 1 348 . 1 1 89 89 ASN CA C 13 49.813 0.016 3 . . . . . . 89 N CA . 27113 1 349 . 1 1 89 89 ASN CB C 13 35.848 0.008 3 . . . . . . 89 N CB . 27113 1 350 . 1 1 89 89 ASN N N 15 126.621 0.026 6 . . . . . . 89 N N . 27113 1 351 . 1 1 90 90 LYS H H 1 7.922 0.003 8 . . . . . . 90 K H . 27113 1 352 . 1 1 90 90 LYS C C 13 173.323 0.000 1 . . . . . . 90 K C . 27113 1 353 . 1 1 90 90 LYS CA C 13 52.539 0.014 3 . . . . . . 90 K CA . 27113 1 354 . 1 1 90 90 LYS CB C 13 31.532 0.024 3 . . . . . . 90 K CB . 27113 1 355 . 1 1 90 90 LYS N N 15 118.987 0.060 8 . . . . . . 90 K N . 27113 1 356 . 1 1 91 91 LEU H H 1 9.438 0.007 7 . . . . . . 91 L H . 27113 1 357 . 1 1 91 91 LEU C C 13 172.505 0.000 1 . . . . . . 91 L C . 27113 1 358 . 1 1 91 91 LEU CA C 13 51.898 0.045 2 . . . . . . 91 L CA . 27113 1 359 . 1 1 91 91 LEU CB C 13 42.777 0.000 1 . . . . . . 91 L CB . 27113 1 360 . 1 1 91 91 LEU N N 15 131.359 0.105 7 . . . . . . 91 L N . 27113 1 361 . 1 1 92 92 THR H H 1 9.252 0.020 6 . . . . . . 92 T H . 27113 1 362 . 1 1 92 92 THR C C 13 174.648 0.000 1 . . . . . . 92 T C . 27113 1 363 . 1 1 92 92 THR CA C 13 59.934 0.032 3 . . . . . . 92 T CA . 27113 1 364 . 1 1 92 92 THR CB C 13 67.023 0.134 3 . . . . . . 92 T CB . 27113 1 365 . 1 1 92 92 THR N N 15 127.425 0.028 6 . . . . . . 92 T N . 27113 1 366 . 1 1 93 93 GLN H H 1 9.387 0.005 6 . . . . . . 93 Q H . 27113 1 367 . 1 1 93 93 GLN CA C 13 57.031 0.004 2 . . . . . . 93 Q CA . 27113 1 368 . 1 1 93 93 GLN CB C 13 27.504 0.032 2 . . . . . . 93 Q CB . 27113 1 369 . 1 1 93 93 GLN N N 15 127.886 0.026 6 . . . . . . 93 Q N . 27113 1 370 . 1 1 94 94 GLU H H 1 7.959 0.018 5 . . . . . . 94 E H . 27113 1 371 . 1 1 94 94 GLU CA C 13 57.969 0.036 2 . . . . . . 94 E CA . 27113 1 372 . 1 1 94 94 GLU N N 15 118.668 0.079 5 . . . . . . 94 E N . 27113 1 373 . 1 1 95 95 GLN H H 1 9.365 0.008 4 . . . . . . 95 Q H . 27113 1 374 . 1 1 95 95 GLN C C 13 172.581 0.000 1 . . . . . . 95 Q C . 27113 1 375 . 1 1 95 95 GLN CA C 13 52.063 0.086 3 . . . . . . 95 Q CA . 27113 1 376 . 1 1 95 95 GLN CB C 13 27.783 0.023 2 . . . . . . 95 Q CB . 27113 1 377 . 1 1 95 95 GLN N N 15 124.193 0.091 4 . . . . . . 95 Q N . 27113 1 378 . 1 1 96 96 LYS H H 1 8.832 0.006 8 . . . . . . 96 K H . 27113 1 379 . 1 1 96 96 LYS C C 13 173.099 0.000 1 . . . . . . 96 K C . 27113 1 380 . 1 1 96 96 LYS CA C 13 52.826 0.043 3 . . . . . . 96 K CA . 27113 1 381 . 1 1 96 96 LYS CB C 13 30.310 0.007 3 . . . . . . 96 K CB . 27113 1 382 . 1 1 96 96 LYS N N 15 124.039 0.024 8 . . . . . . 96 K N . 27113 1 383 . 1 1 97 97 GLY H H 1 7.569 0.004 7 . . . . . . 97 G H . 27113 1 384 . 1 1 97 97 GLY C C 13 175.598 0.000 1 . . . . . . 97 G C . 27113 1 385 . 1 1 97 97 GLY CA C 13 42.028 0.007 3 . . . . . . 97 G CA . 27113 1 386 . 1 1 97 97 GLY N N 15 108.979 0.025 7 . . . . . . 97 G N . 27113 1 387 . 1 1 98 98 ASP H H 1 8.339 0.003 6 . . . . . . 98 D H . 27113 1 388 . 1 1 98 98 ASP C C 13 171.928 0.000 1 . . . . . . 98 D C . 27113 1 389 . 1 1 98 98 ASP CA C 13 54.260 0.007 3 . . . . . . 98 D CA . 27113 1 390 . 1 1 98 98 ASP CB C 13 38.017 0.023 3 . . . . . . 98 D CB . 27113 1 391 . 1 1 98 98 ASP N N 15 121.929 0.009 6 . . . . . . 98 D N . 27113 1 392 . 1 1 99 99 LYS H H 1 7.786 0.008 8 . . . . . . 99 K H . 27113 1 393 . 1 1 99 99 LYS CA C 13 50.029 0.000 1 . . . . . . 99 K CA . 27113 1 394 . 1 1 99 99 LYS CB C 13 30.569 0.000 1 . . . . . . 99 K CB . 27113 1 395 . 1 1 99 99 LYS N N 15 117.760 0.048 8 . . . . . . 99 K N . 27113 1 396 . 1 1 100 100 PRO C C 13 172.588 0.000 1 . . . . . . 100 P C . 27113 1 397 . 1 1 100 100 PRO CA C 13 60.468 0.005 2 . . . . . . 100 P CA . 27113 1 398 . 1 1 101 101 THR H H 1 8.111 0.003 4 . . . . . . 101 T H . 27113 1 399 . 1 1 101 101 THR C C 13 177.923 0.000 1 . . . . . . 101 T C . 27113 1 400 . 1 1 101 101 THR N N 15 115.251 0.015 4 . . . . . . 101 T N . 27113 1 401 . 1 1 102 102 THR H H 1 7.753 0.004 3 . . . . . . 102 T H . 27113 1 402 . 1 1 102 102 THR C C 13 175.594 0.000 1 . . . . . . 102 T C . 27113 1 403 . 1 1 102 102 THR CA C 13 58.880 0.005 2 . . . . . . 102 T CA . 27113 1 404 . 1 1 102 102 THR CB C 13 68.417 0.020 3 . . . . . . 102 T CB . 27113 1 405 . 1 1 102 102 THR N N 15 122.673 0.015 3 . . . . . . 102 T N . 27113 1 406 . 1 1 103 103 ILE H H 1 9.338 0.007 8 . . . . . . 103 I H . 27113 1 407 . 1 1 103 103 ILE C C 13 172.768 0.000 1 . . . . . . 103 I C . 27113 1 408 . 1 1 103 103 ILE CA C 13 58.325 0.024 3 . . . . . . 103 I CA . 27113 1 409 . 1 1 103 103 ILE CB C 13 38.457 0.030 2 . . . . . . 103 I CB . 27113 1 410 . 1 1 103 103 ILE N N 15 126.080 0.117 8 . . . . . . 103 I N . 27113 1 411 . 1 1 104 104 VAL H H 1 9.537 0.005 7 . . . . . . 104 V H . 27113 1 412 . 1 1 104 104 VAL C C 13 173.126 0.000 1 . . . . . . 104 V C . 27113 1 413 . 1 1 104 104 VAL CA C 13 59.623 0.148 2 . . . . . . 104 V CA . 27113 1 414 . 1 1 104 104 VAL CB C 13 30.991 0.000 1 . . . . . . 104 V CB . 27113 1 415 . 1 1 104 104 VAL N N 15 132.463 0.035 7 . . . . . . 104 V N . 27113 1 416 . 1 1 105 105 ARG H H 1 8.124 0.004 3 . . . . . . 105 R H . 27113 1 417 . 1 1 105 105 ARG C C 13 175.981 0.000 1 . . . . . . 105 R C . 27113 1 418 . 1 1 105 105 ARG CA C 13 52.029 0.000 1 . . . . . . 105 R CA . 27113 1 419 . 1 1 105 105 ARG CB C 13 29.819 0.000 1 . . . . . . 105 R CB . 27113 1 420 . 1 1 105 105 ARG N N 15 116.126 0.077 3 . . . . . . 105 R N . 27113 1 421 . 1 1 106 106 GLU H H 1 8.540 0.006 6 . . . . . . 106 E H . 27113 1 422 . 1 1 106 106 GLU C C 13 174.003 0.000 1 . . . . . . 106 E C . 27113 1 423 . 1 1 106 106 GLU CA C 13 52.030 0.014 3 . . . . . . 106 E CA . 27113 1 424 . 1 1 106 106 GLU CB C 13 29.077 0.041 3 . . . . . . 106 E CB . 27113 1 425 . 1 1 106 106 GLU N N 15 124.292 0.021 6 . . . . . . 106 E N . 27113 1 426 . 1 1 107 107 PHE H H 1 8.409 0.005 8 . . . . . . 107 F H . 27113 1 427 . 1 1 107 107 PHE C C 13 172.077 0.000 1 . . . . . . 107 F C . 27113 1 428 . 1 1 107 107 PHE CA C 13 55.692 0.014 3 . . . . . . 107 F CA . 27113 1 429 . 1 1 107 107 PHE CB C 13 39.152 0.011 2 . . . . . . 107 F CB . 27113 1 430 . 1 1 107 107 PHE N N 15 124.774 0.029 8 . . . . . . 107 F N . 27113 1 431 . 1 1 108 108 THR H H 1 9.059 0.004 7 . . . . . . 108 T H . 27113 1 432 . 1 1 108 108 THR C C 13 174.026 0.000 1 . . . . . . 108 T C . 27113 1 433 . 1 1 108 108 THR CA C 13 57.450 0.012 3 . . . . . . 108 T CA . 27113 1 434 . 1 1 108 108 THR CB C 13 69.126 0.019 3 . . . . . . 108 T CB . 27113 1 435 . 1 1 108 108 THR N N 15 115.376 0.050 7 . . . . . . 108 T N . 27113 1 436 . 1 1 109 109 ASP H H 1 8.805 0.002 8 . . . . . . 109 D H . 27113 1 437 . 1 1 109 109 ASP C C 13 172.335 0.000 1 . . . . . . 109 D C . 27113 1 438 . 1 1 109 109 ASP CA C 13 54.996 0.002 3 . . . . . . 109 D CA . 27113 1 439 . 1 1 109 109 ASP CB C 13 37.618 0.005 2 . . . . . . 109 D CB . 27113 1 440 . 1 1 109 109 ASP N N 15 119.392 0.032 8 . . . . . . 109 D N . 27113 1 441 . 1 1 110 110 ASN H H 1 8.206 0.004 7 . . . . . . 110 N H . 27113 1 442 . 1 1 110 110 ASN C C 13 173.720 0.000 1 . . . . . . 110 N C . 27113 1 443 . 1 1 110 110 ASN CA C 13 50.823 0.137 3 . . . . . . 110 N CA . 27113 1 444 . 1 1 110 110 ASN CB C 13 38.188 0.000 1 . . . . . . 110 N CB . 27113 1 445 . 1 1 110 110 ASN N N 15 111.669 0.015 7 . . . . . . 110 N N . 27113 1 446 . 1 1 111 111 GLU H H 1 9.003 0.001 4 . . . . . . 111 E H . 27113 1 447 . 1 1 111 111 GLU C C 13 173.683 0.000 1 . . . . . . 111 E C . 27113 1 448 . 1 1 111 111 GLU CA C 13 54.534 0.003 2 . . . . . . 111 E CA . 27113 1 449 . 1 1 111 111 GLU CB C 13 28.369 0.000 1 . . . . . . 111 E CB . 27113 1 450 . 1 1 111 111 GLU N N 15 118.747 0.075 4 . . . . . . 111 E N . 27113 1 451 . 1 1 112 112 LEU H H 1 9.225 0.004 5 . . . . . . 112 L H . 27113 1 452 . 1 1 112 112 LEU C C 13 176.197 0.000 1 . . . . . . 112 L C . 27113 1 453 . 1 1 112 112 LEU N N 15 123.216 0.031 5 . . . . . . 112 L N . 27113 1 454 . 1 1 113 113 ILE H H 1 8.338 0.006 3 . . . . . . 113 I H . 27113 1 455 . 1 1 113 113 ILE C C 13 177.280 0.000 1 . . . . . . 113 I C . 27113 1 456 . 1 1 113 113 ILE CA C 13 56.798 0.089 3 . . . . . . 113 I CA . 27113 1 457 . 1 1 113 113 ILE N N 15 119.227 0.120 3 . . . . . . 113 I N . 27113 1 458 . 1 1 114 114 THR H H 1 7.874 0.003 5 . . . . . . 114 T H . 27113 1 459 . 1 1 114 114 THR C C 13 176.089 0.000 1 . . . . . . 114 T C . 27113 1 460 . 1 1 114 114 THR CA C 13 58.632 0.131 2 . . . . . . 114 T CA . 27113 1 461 . 1 1 114 114 THR CB C 13 67.846 0.060 2 . . . . . . 114 T CB . 27113 1 462 . 1 1 114 114 THR N N 15 122.380 0.062 5 . . . . . . 114 T N . 27113 1 463 . 1 1 115 115 THR H H 1 9.525 0.006 7 . . . . . . 115 T H . 27113 1 464 . 1 1 115 115 THR C C 13 174.422 0.000 1 . . . . . . 115 T C . 27113 1 465 . 1 1 115 115 THR CA C 13 59.010 0.000 1 . . . . . . 115 T CA . 27113 1 466 . 1 1 115 115 THR CB C 13 66.797 0.007 2 . . . . . . 115 T CB . 27113 1 467 . 1 1 115 115 THR N N 15 124.399 0.038 7 . . . . . . 115 T N . 27113 1 468 . 1 1 116 116 LEU H H 1 9.595 0.002 4 . . . . . . 116 L H . 27113 1 469 . 1 1 116 116 LEU C C 13 173.391 0.000 1 . . . . . . 116 L C . 27113 1 470 . 1 1 116 116 LEU CA C 13 52.026 0.012 2 . . . . . . 116 L CA . 27113 1 471 . 1 1 116 116 LEU CB C 13 40.091 0.020 2 . . . . . . 116 L CB . 27113 1 472 . 1 1 116 116 LEU N N 15 130.191 0.047 4 . . . . . . 116 L N . 27113 1 473 . 1 1 117 117 THR H H 1 8.778 0.008 7 . . . . . . 117 T H . 27113 1 474 . 1 1 117 117 THR C C 13 173.482 0.000 1 . . . . . . 117 T C . 27113 1 475 . 1 1 117 117 THR CA C 13 57.353 0.028 2 . . . . . . 117 T CA . 27113 1 476 . 1 1 117 117 THR CB C 13 68.828 0.030 3 . . . . . . 117 T CB . 27113 1 477 . 1 1 117 117 THR N N 15 113.828 0.070 7 . . . . . . 117 T N . 27113 1 478 . 1 1 118 118 ILE H H 1 8.797 0.016 6 . . . . . . 118 I H . 27113 1 479 . 1 1 118 118 ILE C C 13 174.802 0.000 1 . . . . . . 118 I C . 27113 1 480 . 1 1 118 118 ILE CA C 13 57.576 0.046 3 . . . . . . 118 I CA . 27113 1 481 . 1 1 118 118 ILE N N 15 127.068 0.017 6 . . . . . . 118 I N . 27113 1 482 . 1 1 119 119 GLY H H 1 9.060 0.004 4 . . . . . . 119 G H . 27113 1 483 . 1 1 119 119 GLY C C 13 173.932 0.000 1 . . . . . . 119 G C . 27113 1 484 . 1 1 119 119 GLY CA C 13 43.361 0.067 2 . . . . . . 119 G CA . 27113 1 485 . 1 1 119 119 GLY N N 15 117.794 0.082 4 . . . . . . 119 G N . 27113 1 486 . 1 1 120 120 ASN H H 1 7.615 0.006 4 . . . . . . 120 N H . 27113 1 487 . 1 1 120 120 ASN C C 13 173.815 0.000 1 . . . . . . 120 N C . 27113 1 488 . 1 1 120 120 ASN CA C 13 50.198 0.002 2 . . . . . . 120 N CA . 27113 1 489 . 1 1 120 120 ASN CB C 13 35.953 0.009 2 . . . . . . 120 N CB . 27113 1 490 . 1 1 120 120 ASN N N 15 119.630 0.039 4 . . . . . . 120 N N . 27113 1 491 . 1 1 121 121 VAL H H 1 8.748 0.003 8 . . . . . . 121 V H . 27113 1 492 . 1 1 121 121 VAL C C 13 174.582 0.000 1 . . . . . . 121 V C . 27113 1 493 . 1 1 121 121 VAL CA C 13 60.661 0.009 3 . . . . . . 121 V CA . 27113 1 494 . 1 1 121 121 VAL CB C 13 29.870 0.014 3 . . . . . . 121 V CB . 27113 1 495 . 1 1 121 121 VAL N N 15 123.235 0.020 8 . . . . . . 121 V N . 27113 1 496 . 1 1 122 122 LYS H H 1 8.570 0.005 8 . . . . . . 122 K H . 27113 1 497 . 1 1 122 122 LYS CA C 13 52.207 0.004 3 . . . . . . 122 K CA . 27113 1 498 . 1 1 122 122 LYS CB C 13 32.369 0.024 3 . . . . . . 122 K CB . 27113 1 499 . 1 1 122 122 LYS N N 15 128.448 0.019 8 . . . . . . 122 K N . 27113 1 500 . 1 1 123 123 CYS H H 1 9.367 0.012 7 . . . . . . 123 C H . 27113 1 501 . 1 1 123 123 CYS C C 13 175.991 0.000 1 . . . . . . 123 C C . 27113 1 502 . 1 1 123 123 CYS CA C 13 53.005 0.013 3 . . . . . . 123 C CA . 27113 1 503 . 1 1 123 123 CYS CB C 13 26.134 0.050 3 . . . . . . 123 C CB . 27113 1 504 . 1 1 123 123 CYS N N 15 128.628 0.060 7 . . . . . . 123 C N . 27113 1 505 . 1 1 124 124 VAL H H 1 7.816 0.004 7 . . . . . . 124 V H . 27113 1 506 . 1 1 124 124 VAL C C 13 173.404 0.000 1 . . . . . . 124 V C . 27113 1 507 . 1 1 124 124 VAL CA C 13 58.733 0.005 3 . . . . . . 124 V CA . 27113 1 508 . 1 1 124 124 VAL N N 15 128.109 0.017 7 . . . . . . 124 V N . 27113 1 509 . 1 1 125 125 ARG H H 1 9.531 0.005 4 . . . . . . 125 R H . 27113 1 510 . 1 1 125 125 ARG N N 15 130.473 0.050 4 . . . . . . 125 R N . 27113 1 511 . 1 1 126 126 VAL H H 1 8.908 0.004 2 . . . . . . 126 V H . 27113 1 512 . 1 1 126 126 VAL C C 13 174.168 0.000 1 . . . . . . 126 V C . 27113 1 513 . 1 1 126 126 VAL CA C 13 59.008 0.011 3 . . . . . . 126 V CA . 27113 1 514 . 1 1 126 126 VAL N N 15 124.260 0.063 2 . . . . . . 126 V N . 27113 1 515 . 1 1 127 127 TYR H H 1 9.890 0.003 4 . . . . . . 127 Y H . 27113 1 516 . 1 1 127 127 TYR C C 13 173.600 0.000 1 . . . . . . 127 Y C . 27113 1 517 . 1 1 127 127 TYR N N 15 128.012 0.009 4 . . . . . . 127 Y N . 27113 1 518 . 1 1 128 128 LYS H H 1 8.857 0.005 2 . . . . . . 128 K H . 27113 1 519 . 1 1 128 128 LYS C C 13 172.459 0.000 1 . . . . . . 128 K C . 27113 1 520 . 1 1 128 128 LYS CA C 13 52.075 0.042 2 . . . . . . 128 K CA . 27113 1 521 . 1 1 128 128 LYS N N 15 120.655 0.016 2 . . . . . . 128 K N . 27113 1 522 . 1 1 129 129 ALA H H 1 8.126 0.006 6 . . . . . . 129 A H . 27113 1 523 . 1 1 129 129 ALA C C 13 171.515 0.000 1 . . . . . . 129 A C . 27113 1 524 . 1 1 129 129 ALA CA C 13 50.397 0.013 3 . . . . . . 129 A CA . 27113 1 525 . 1 1 129 129 ALA CB C 13 16.075 0.018 3 . . . . . . 129 A CB . 27113 1 526 . 1 1 129 129 ALA N N 15 126.970 0.028 6 . . . . . . 129 A N . 27113 1 527 . 1 1 130 130 VAL H H 1 8.038 0.009 6 . . . . . . 130 V H . 27113 1 528 . 1 1 130 130 VAL N N 15 125.165 0.047 6 . . . . . . 130 V N . 27113 1 stop_ save_