data_27938 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27938 _Entry.Title ; NMR backbone assignment of full-length human phosphorylated 4E-BP1 S65A T70A S83A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-06 _Entry.Accession_date 2019-06-06 _Entry.Last_release_date 2019-06-07 _Entry.Original_release_date 2019-06-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Raphael Boehm . . . . 27938 2 Sebastian Hiller . . . . 27938 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27938 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 27938 '15N chemical shifts' 90 27938 '1H chemical shifts' 90 27938 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-08-23 2019-06-06 update BMRB 'update entry citation' 27938 1 . . 2021-04-21 2019-06-06 original author 'original release' 27938 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27936 '4E-BP1 monomer (wt)' 27938 BMRB 27937 '4E-BP1 monomer (I15A F114A mutant)' 27938 BMRB 27939 'phosphorylated 4E-BP1 monomer (T70E mutant)' 27938 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27938 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33852892 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The dynamic mechanism of 4E-BP1 recognition and phosphorylation by mTORC1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 81 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2403 _Citation.Page_last 2416 _Citation.Year 2021 _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 Raphael Boehm . . . . 27938 1 2 Stefan Imseng . . . . 27938 1 3 Roman Jakob . P. . . 27938 1 4 Michael Hall . N. . . 27938 1 5 Timm Maier . . . . 27938 1 6 Sebastian Hiller . . . . 27938 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27938 _Assembly.ID 1 _Assembly.Name 'phosphorylated 4E-BP1 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 4E-BP1 1 $phosphorylated_4E-BP1 A . yes 'partially disordered' no no . . . 27938 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_phosphorylated_4E-BP1 _Entity.Sf_category entity _Entity.Sf_framecode phosphorylated_4E-BP1 _Entity.Entry_ID 27938 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name phosphorylated_4E-BP1 _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 ; GMSGGSSCSQTPSRAIPATR RVVLGDGVQLPPGDYSTTPG GTLFSTTPGGTRIIYDRKFL MECRNAPVTKAPPRDLPTIP GVTAPSSDEPPMEASQSHLR NSPEDKRAGGEESQFEMDI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'S65A T70A S83A' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Regulation of eukaryotic translation initiation' 27938 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 GLY . 27938 1 2 1 MET . 27938 1 3 2 SER . 27938 1 4 3 GLY . 27938 1 5 4 GLY . 27938 1 6 5 SER . 27938 1 7 6 SER . 27938 1 8 7 CYS . 27938 1 9 8 SER . 27938 1 10 9 GLN . 27938 1 11 10 THR . 27938 1 12 11 PRO . 27938 1 13 12 SER . 27938 1 14 13 ARG . 27938 1 15 14 ALA . 27938 1 16 15 ILE . 27938 1 17 16 PRO . 27938 1 18 17 ALA . 27938 1 19 18 THR . 27938 1 20 19 ARG . 27938 1 21 20 ARG . 27938 1 22 21 VAL . 27938 1 23 22 VAL . 27938 1 24 23 LEU . 27938 1 25 24 GLY . 27938 1 26 25 ASP . 27938 1 27 26 GLY . 27938 1 28 27 VAL . 27938 1 29 28 GLN . 27938 1 30 29 LEU . 27938 1 31 30 PRO . 27938 1 32 31 PRO . 27938 1 33 32 GLY . 27938 1 34 33 ASP . 27938 1 35 34 TYR . 27938 1 36 35 SER . 27938 1 37 36 THR . 27938 1 38 37 THR . 27938 1 39 38 PRO . 27938 1 40 39 GLY . 27938 1 41 40 GLY . 27938 1 42 41 THR . 27938 1 43 42 LEU . 27938 1 44 43 PHE . 27938 1 45 44 SER . 27938 1 46 45 THR . 27938 1 47 46 THR . 27938 1 48 47 PRO . 27938 1 49 48 GLY . 27938 1 50 49 GLY . 27938 1 51 50 THR . 27938 1 52 51 ARG . 27938 1 53 52 ILE . 27938 1 54 53 ILE . 27938 1 55 54 TYR . 27938 1 56 55 ASP . 27938 1 57 56 ARG . 27938 1 58 57 LYS . 27938 1 59 58 PHE . 27938 1 60 59 LEU . 27938 1 61 60 MET . 27938 1 62 61 GLU . 27938 1 63 62 CYS . 27938 1 64 63 ARG . 27938 1 65 64 ASN . 27938 1 66 65 ALA . 27938 1 67 66 PRO . 27938 1 68 67 VAL . 27938 1 69 68 THR . 27938 1 70 69 LYS . 27938 1 71 70 ALA . 27938 1 72 71 PRO . 27938 1 73 72 PRO . 27938 1 74 73 ARG . 27938 1 75 74 ASP . 27938 1 76 75 LEU . 27938 1 77 76 PRO . 27938 1 78 77 THR . 27938 1 79 78 ILE . 27938 1 80 79 PRO . 27938 1 81 80 GLY . 27938 1 82 81 VAL . 27938 1 83 82 THR . 27938 1 84 83 ALA . 27938 1 85 84 PRO . 27938 1 86 85 SER . 27938 1 87 86 SER . 27938 1 88 87 ASP . 27938 1 89 88 GLU . 27938 1 90 89 PRO . 27938 1 91 90 PRO . 27938 1 92 91 MET . 27938 1 93 92 GLU . 27938 1 94 93 ALA . 27938 1 95 94 SER . 27938 1 96 95 GLN . 27938 1 97 96 SER . 27938 1 98 97 HIS . 27938 1 99 98 LEU . 27938 1 100 99 ARG . 27938 1 101 100 ASN . 27938 1 102 101 SER . 27938 1 103 102 PRO . 27938 1 104 103 GLU . 27938 1 105 104 ASP . 27938 1 106 105 LYS . 27938 1 107 106 ARG . 27938 1 108 107 ALA . 27938 1 109 108 GLY . 27938 1 110 109 GLY . 27938 1 111 110 GLU . 27938 1 112 111 GLU . 27938 1 113 112 SER . 27938 1 114 113 GLN . 27938 1 115 114 PHE . 27938 1 116 115 GLU . 27938 1 117 116 MET . 27938 1 118 117 ASP . 27938 1 119 118 ILE . 27938 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 27938 1 . MET 2 2 27938 1 . SER 3 3 27938 1 . GLY 4 4 27938 1 . GLY 5 5 27938 1 . SER 6 6 27938 1 . SER 7 7 27938 1 . CYS 8 8 27938 1 . SER 9 9 27938 1 . GLN 10 10 27938 1 . THR 11 11 27938 1 . PRO 12 12 27938 1 . SER 13 13 27938 1 . ARG 14 14 27938 1 . ALA 15 15 27938 1 . ILE 16 16 27938 1 . PRO 17 17 27938 1 . ALA 18 18 27938 1 . THR 19 19 27938 1 . ARG 20 20 27938 1 . ARG 21 21 27938 1 . VAL 22 22 27938 1 . VAL 23 23 27938 1 . LEU 24 24 27938 1 . GLY 25 25 27938 1 . ASP 26 26 27938 1 . GLY 27 27 27938 1 . VAL 28 28 27938 1 . GLN 29 29 27938 1 . LEU 30 30 27938 1 . PRO 31 31 27938 1 . PRO 32 32 27938 1 . GLY 33 33 27938 1 . ASP 34 34 27938 1 . TYR 35 35 27938 1 . SER 36 36 27938 1 . THR 37 37 27938 1 . THR 38 38 27938 1 . PRO 39 39 27938 1 . GLY 40 40 27938 1 . GLY 41 41 27938 1 . THR 42 42 27938 1 . LEU 43 43 27938 1 . PHE 44 44 27938 1 . SER 45 45 27938 1 . THR 46 46 27938 1 . THR 47 47 27938 1 . PRO 48 48 27938 1 . GLY 49 49 27938 1 . GLY 50 50 27938 1 . THR 51 51 27938 1 . ARG 52 52 27938 1 . ILE 53 53 27938 1 . ILE 54 54 27938 1 . TYR 55 55 27938 1 . ASP 56 56 27938 1 . ARG 57 57 27938 1 . LYS 58 58 27938 1 . PHE 59 59 27938 1 . LEU 60 60 27938 1 . MET 61 61 27938 1 . GLU 62 62 27938 1 . CYS 63 63 27938 1 . ARG 64 64 27938 1 . ASN 65 65 27938 1 . ALA 66 66 27938 1 . PRO 67 67 27938 1 . VAL 68 68 27938 1 . THR 69 69 27938 1 . LYS 70 70 27938 1 . ALA 71 71 27938 1 . PRO 72 72 27938 1 . PRO 73 73 27938 1 . ARG 74 74 27938 1 . ASP 75 75 27938 1 . LEU 76 76 27938 1 . PRO 77 77 27938 1 . THR 78 78 27938 1 . ILE 79 79 27938 1 . PRO 80 80 27938 1 . GLY 81 81 27938 1 . VAL 82 82 27938 1 . THR 83 83 27938 1 . ALA 84 84 27938 1 . PRO 85 85 27938 1 . SER 86 86 27938 1 . SER 87 87 27938 1 . ASP 88 88 27938 1 . GLU 89 89 27938 1 . PRO 90 90 27938 1 . PRO 91 91 27938 1 . MET 92 92 27938 1 . GLU 93 93 27938 1 . ALA 94 94 27938 1 . SER 95 95 27938 1 . GLN 96 96 27938 1 . SER 97 97 27938 1 . HIS 98 98 27938 1 . LEU 99 99 27938 1 . ARG 100 100 27938 1 . ASN 101 101 27938 1 . SER 102 102 27938 1 . PRO 103 103 27938 1 . GLU 104 104 27938 1 . ASP 105 105 27938 1 . LYS 106 106 27938 1 . ARG 107 107 27938 1 . ALA 108 108 27938 1 . GLY 109 109 27938 1 . GLY 110 110 27938 1 . GLU 111 111 27938 1 . GLU 112 112 27938 1 . SER 113 113 27938 1 . GLN 114 114 27938 1 . PHE 115 115 27938 1 . GLU 116 116 27938 1 . MET 117 117 27938 1 . ASP 118 118 27938 1 . ILE 119 119 27938 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 27938 _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 $phosphorylated_4E-BP1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27938 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 27938 _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 $phosphorylated_4E-BP1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 27938 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27938 _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 'phosphorylated 4E-BP1' '[U-99% 13C; U-99% 15N]' . . 1 $phosphorylated_4E-BP1 . . 250 200 300 uM . . . . 27938 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 27938 1 3 'sodium chloride' 'natural abundance' . . . . . . 160 . . mM . . . . 27938 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27938 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 27938 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 27938 _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 'ionic strength' 0.19 . M 27938 1 pH 6 . pH 27938 1 pressure 1 . atm 27938 1 temperature 293.15 . K 27938 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27938 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27938 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27938 1 'peak picking' . 27938 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27938 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27938 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27938 2 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 27938 _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 700 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 27938 _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 . 700 . . . 27938 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 27938 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27938 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27938 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27938 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27938 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 27938 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27938 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27938 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27938 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 27938 _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' . . . 27938 1 2 '3D HNCA' . . . 27938 1 3 '3D HNCACB' . . . 27938 1 4 '3D CBCA(CO)NH' . . . 27938 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 $CARA . . 27938 1 2 $NMRPipe . . 27938 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 SER H H 1 8.299 0.02 . 1 . . . . . 2 SER H . 27938 1 2 . 1 . 1 3 3 SER CA C 13 58.148 0.3 . 1 . . . . . 2 SER CA . 27938 1 3 . 1 . 1 3 3 SER CB C 13 63.206 0.3 . 1 . . . . . 2 SER CB . 27938 1 4 . 1 . 1 3 3 SER N N 15 118.205 0.3 . 1 . . . . . 2 SER N . 27938 1 5 . 1 . 1 4 4 GLY H H 1 8.42 0.02 . 1 . . . . . 3 GLY H . 27938 1 6 . 1 . 1 4 4 GLY CA C 13 45.102 0.3 . 1 . . . . . 3 GLY CA . 27938 1 7 . 1 . 1 4 4 GLY N N 15 111.115 0.3 . 1 . . . . . 3 GLY N . 27938 1 8 . 1 . 1 5 5 GLY H H 1 8.226 0.02 . 1 . . . . . 4 GLY H . 27938 1 9 . 1 . 1 5 5 GLY CA C 13 44.964 0.3 . 1 . . . . . 4 GLY CA . 27938 1 10 . 1 . 1 5 5 GLY N N 15 108.793 0.3 . 1 . . . . . 4 GLY N . 27938 1 11 . 1 . 1 6 6 SER H H 1 8.243 0.02 . 1 . . . . . 5 SER H . 27938 1 12 . 1 . 1 6 6 SER CA C 13 58.105 0.3 . 1 . . . . . 5 SER CA . 27938 1 13 . 1 . 1 6 6 SER N N 15 115.634 0.3 . 1 . . . . . 5 SER N . 27938 1 14 . 1 . 1 12 12 PRO CA C 13 63.869 0.3 . 1 . . . . . 11 PRO CA . 27938 1 15 . 1 . 1 12 12 PRO CB C 13 31.813 0.3 . 1 . . . . . 11 PRO CB . 27938 1 16 . 1 . 1 13 13 SER H H 1 8.477 0.02 . 1 . . . . . 12 SER H . 27938 1 17 . 1 . 1 13 13 SER CA C 13 59.115 0.3 . 1 . . . . . 12 SER CA . 27938 1 18 . 1 . 1 13 13 SER CB C 13 63.026 0.3 . 1 . . . . . 12 SER CB . 27938 1 19 . 1 . 1 13 13 SER N N 15 115.84 0.3 . 1 . . . . . 12 SER N . 27938 1 20 . 1 . 1 14 14 ARG H H 1 8.063 0.02 . 1 . . . . . 13 ARG H . 27938 1 21 . 1 . 1 14 14 ARG CA C 13 55.577 0.3 . 1 . . . . . 13 ARG CA . 27938 1 22 . 1 . 1 14 14 ARG CB C 13 30.432 0.3 . 1 . . . . . 13 ARG CB . 27938 1 23 . 1 . 1 14 14 ARG N N 15 122.438 0.3 . 1 . . . . . 13 ARG N . 27938 1 24 . 1 . 1 15 15 ALA H H 1 8.021 0.02 . 1 . . . . . 14 ALA H . 27938 1 25 . 1 . 1 15 15 ALA CA C 13 51.951 0.3 . 1 . . . . . 14 ALA CA . 27938 1 26 . 1 . 1 15 15 ALA CB C 13 18.673 0.3 . 1 . . . . . 14 ALA CB . 27938 1 27 . 1 . 1 15 15 ALA N N 15 124.864 0.3 . 1 . . . . . 14 ALA N . 27938 1 28 . 1 . 1 16 16 ILE H H 1 8.033 0.02 . 1 . . . . . 15 ILE H . 27938 1 29 . 1 . 1 16 16 ILE CA C 13 58.231 0.3 . 1 . . . . . 15 ILE CA . 27938 1 30 . 1 . 1 16 16 ILE CB C 13 38.327 0.3 . 1 . . . . . 15 ILE CB . 27938 1 31 . 1 . 1 16 16 ILE N N 15 122.037 0.3 . 1 . . . . . 15 ILE N . 27938 1 32 . 1 . 1 17 17 PRO CA C 13 62.958 0.3 . 1 . . . . . 16 PRO CA . 27938 1 33 . 1 . 1 17 17 PRO CB C 13 31.816 0.3 . 1 . . . . . 16 PRO CB . 27938 1 34 . 1 . 1 18 18 ALA H H 1 8.352 0.02 . 1 . . . . . 17 ALA H . 27938 1 35 . 1 . 1 18 18 ALA CA C 13 51.886 0.3 . 1 . . . . . 17 ALA CA . 27938 1 36 . 1 . 1 18 18 ALA CB C 13 19.191 0.3 . 1 . . . . . 17 ALA CB . 27938 1 37 . 1 . 1 18 18 ALA N N 15 124.55 0.3 . 1 . . . . . 17 ALA N . 27938 1 38 . 1 . 1 19 19 THR H H 1 7.959 0.02 . 1 . . . . . 18 THR H . 27938 1 39 . 1 . 1 19 19 THR CA C 13 60.898 0.3 . 1 . . . . . 18 THR CA . 27938 1 40 . 1 . 1 19 19 THR CB C 13 71.346 0.3 . 1 . . . . . 18 THR CB . 27938 1 41 . 1 . 1 19 19 THR N N 15 113.519 0.3 . 1 . . . . . 18 THR N . 27938 1 42 . 1 . 1 20 20 ARG H H 1 8.749 0.02 . 1 . . . . . 19 ARG H . 27938 1 43 . 1 . 1 20 20 ARG CA C 13 54.886 0.3 . 1 . . . . . 19 ARG CA . 27938 1 44 . 1 . 1 20 20 ARG CB C 13 32.398 0.3 . 1 . . . . . 19 ARG CB . 27938 1 45 . 1 . 1 20 20 ARG N N 15 124.296 0.3 . 1 . . . . . 19 ARG N . 27938 1 46 . 1 . 1 21 21 ARG CA C 13 54.886 0.3 . 1 . . . . . 20 ARG CA . 27938 1 47 . 1 . 1 21 21 ARG CB C 13 31.491 0.3 . 1 . . . . . 20 ARG CB . 27938 1 48 . 1 . 1 22 22 VAL H H 1 8.642 0.02 . 1 . . . . . 21 VAL H . 27938 1 49 . 1 . 1 22 22 VAL CA C 13 61.105 0.3 . 1 . . . . . 21 VAL CA . 27938 1 50 . 1 . 1 22 22 VAL CB C 13 34.135 0.3 . 1 . . . . . 21 VAL CB . 27938 1 51 . 1 . 1 22 22 VAL N N 15 125.486 0.3 . 1 . . . . . 21 VAL N . 27938 1 52 . 1 . 1 23 23 VAL H H 1 8.375 0.02 . 1 . . . . . 22 VAL H . 27938 1 53 . 1 . 1 23 23 VAL CA C 13 61.339 0.3 . 1 . . . . . 22 VAL CA . 27938 1 54 . 1 . 1 23 23 VAL CB C 13 32.139 0.3 . 1 . . . . . 22 VAL CB . 27938 1 55 . 1 . 1 23 23 VAL N N 15 126.13 0.3 . 1 . . . . . 22 VAL N . 27938 1 56 . 1 . 1 24 24 LEU H H 1 8.671 0.02 . 1 . . . . . 23 LEU H . 27938 1 57 . 1 . 1 24 24 LEU CA C 13 54.416 0.3 . 1 . . . . . 23 LEU CA . 27938 1 58 . 1 . 1 24 24 LEU CB C 13 42.583 0.3 . 1 . . . . . 23 LEU CB . 27938 1 59 . 1 . 1 24 24 LEU N N 15 128.46 0.3 . 1 . . . . . 23 LEU N . 27938 1 60 . 1 . 1 25 25 GLY H H 1 8.304 0.02 . 1 . . . . . 24 GLY H . 27938 1 61 . 1 . 1 25 25 GLY CA C 13 44.273 0.3 . 1 . . . . . 24 GLY CA . 27938 1 62 . 1 . 1 25 25 GLY N N 15 108.901 0.3 . 1 . . . . . 24 GLY N . 27938 1 63 . 1 . 1 26 26 ASP H H 1 8.308 0.02 . 1 . . . . . 25 ASP H . 27938 1 64 . 1 . 1 26 26 ASP CA C 13 55.094 0.3 . 1 . . . . . 25 ASP CA . 27938 1 65 . 1 . 1 26 26 ASP CB C 13 40.519 0.3 . 1 . . . . . 25 ASP CB . 27938 1 66 . 1 . 1 26 26 ASP N N 15 120.385 0.3 . 1 . . . . . 25 ASP N . 27938 1 67 . 1 . 1 27 27 GLY H H 1 8.571 0.02 . 1 . . . . . 26 GLY H . 27938 1 68 . 1 . 1 27 27 GLY CA C 13 45.24 0.3 . 1 . . . . . 26 GLY CA . 27938 1 69 . 1 . 1 27 27 GLY N N 15 110.589 0.3 . 1 . . . . . 26 GLY N . 27938 1 70 . 1 . 1 28 28 VAL H H 1 7.478 0.02 . 1 . . . . . 27 VAL H . 27938 1 71 . 1 . 1 28 28 VAL CA C 13 62.31 0.3 . 1 . . . . . 27 VAL CA . 27938 1 72 . 1 . 1 28 28 VAL CB C 13 31.881 0.3 . 1 . . . . . 27 VAL CB . 27938 1 73 . 1 . 1 28 28 VAL N N 15 120.589 0.3 . 1 . . . . . 27 VAL N . 27938 1 74 . 1 . 1 29 29 GLN H H 1 8.412 0.02 . 1 . . . . . 28 GLN H . 27938 1 75 . 1 . 1 29 29 GLN CA C 13 54.8 0.3 . 1 . . . . . 28 GLN CA . 27938 1 76 . 1 . 1 29 29 GLN CB C 13 29.355 0.3 . 1 . . . . . 28 GLN CB . 27938 1 77 . 1 . 1 29 29 GLN N N 15 125.03 0.3 . 1 . . . . . 28 GLN N . 27938 1 78 . 1 . 1 30 30 LEU H H 1 8.04 0.02 . 1 . . . . . 29 LEU H . 27938 1 79 . 1 . 1 30 30 LEU CA C 13 52.371 0.3 . 1 . . . . . 29 LEU CA . 27938 1 80 . 1 . 1 30 30 LEU CB C 13 41.333 0.3 . 1 . . . . . 29 LEU CB . 27938 1 81 . 1 . 1 30 30 LEU N N 15 123.715 0.3 . 1 . . . . . 29 LEU N . 27938 1 82 . 1 . 1 32 32 PRO CA C 13 63.178 0.3 . 1 . . . . . 31 PRO CA . 27938 1 83 . 1 . 1 32 32 PRO CB C 13 31.233 0.3 . 1 . . . . . 31 PRO CB . 27938 1 84 . 1 . 1 33 33 GLY H H 1 8.131 0.02 . 1 . . . . . 32 GLY H . 27938 1 85 . 1 . 1 33 33 GLY CA C 13 44.715 0.3 . 1 . . . . . 32 GLY CA . 27938 1 86 . 1 . 1 33 33 GLY N N 15 109.675 0.3 . 1 . . . . . 32 GLY N . 27938 1 87 . 1 . 1 34 34 ASP H H 1 7.966 0.02 . 1 . . . . . 33 ASP H . 27938 1 88 . 1 . 1 34 34 ASP CA C 13 53.181 0.3 . 1 . . . . . 33 ASP CA . 27938 1 89 . 1 . 1 34 34 ASP CB C 13 40.945 0.3 . 1 . . . . . 33 ASP CB . 27938 1 90 . 1 . 1 34 34 ASP N N 15 119.965 0.3 . 1 . . . . . 33 ASP N . 27938 1 91 . 1 . 1 35 35 TYR CA C 13 57.228 0.3 . 1 . . . . . 34 TYR CA . 27938 1 92 . 1 . 1 35 35 TYR CB C 13 40.686 0.3 . 1 . . . . . 34 TYR CB . 27938 1 93 . 1 . 1 36 36 SER H H 1 8.618 0.02 . 1 . . . . . 35 SER H . 27938 1 94 . 1 . 1 36 36 SER CA C 13 56.548 0.3 . 1 . . . . . 35 SER CA . 27938 1 95 . 1 . 1 36 36 SER CB C 13 65.353 0.3 . 1 . . . . . 35 SER CB . 27938 1 96 . 1 . 1 36 36 SER N N 15 117.316 0.3 . 1 . . . . . 35 SER N . 27938 1 97 . 1 . 1 37 37 THR H H 1 7.935 0.02 . 1 . . . . . 36 THR H . 27938 1 98 . 1 . 1 37 37 THR CA C 13 58.894 0.3 . 1 . . . . . 36 THR CA . 27938 1 99 . 1 . 1 37 37 THR CB C 13 71.635 0.3 . 1 . . . . . 36 THR CB . 27938 1 100 . 1 . 1 37 37 THR N N 15 110.026 0.3 . 1 . . . . . 36 THR N . 27938 1 101 . 1 . 1 38 38 THR H H 1 9.027 0.02 . 1 . . . . . 37 THR H . 27938 1 102 . 1 . 1 38 38 THR CA C 13 60.967 0.3 . 1 . . . . . 37 THR CA . 27938 1 103 . 1 . 1 38 38 THR CB C 13 69.044 0.3 . 1 . . . . . 37 THR CB . 27938 1 104 . 1 . 1 38 38 THR N N 15 117.293 0.3 . 1 . . . . . 37 THR N . 27938 1 105 . 1 . 1 39 39 PRO CA C 13 66.246 0.3 . 1 . . . . . 38 PRO CA . 27938 1 106 . 1 . 1 39 39 PRO CB C 13 31.684 0.3 . 1 . . . . . 38 PRO CB . 27938 1 107 . 1 . 1 40 40 GLY H H 1 11.006 0.02 . 1 . . . . . 39 GLY H . 27938 1 108 . 1 . 1 40 40 GLY CA C 13 45.268 0.3 . 1 . . . . . 39 GLY CA . 27938 1 109 . 1 . 1 40 40 GLY N N 15 109.347 0.3 . 1 . . . . . 39 GLY N . 27938 1 110 . 1 . 1 41 41 GLY H H 1 8.226 0.02 . 1 . . . . . 40 GLY H . 27938 1 111 . 1 . 1 41 41 GLY CA C 13 44.328 0.3 . 1 . . . . . 40 GLY CA . 27938 1 112 . 1 . 1 41 41 GLY N N 15 108.01 0.3 . 1 . . . . . 40 GLY N . 27938 1 113 . 1 . 1 42 42 THR H H 1 8.304 0.02 . 1 . . . . . 41 THR H . 27938 1 114 . 1 . 1 42 42 THR CA C 13 66.057 0.3 . 1 . . . . . 41 THR CA . 27938 1 115 . 1 . 1 42 42 THR CB C 13 67.218 0.3 . 1 . . . . . 41 THR CB . 27938 1 116 . 1 . 1 42 42 THR N N 15 121.7 0.3 . 1 . . . . . 41 THR N . 27938 1 117 . 1 . 1 43 43 LEU H H 1 8.537 0.02 . 1 . . . . . 42 LEU H . 27938 1 118 . 1 . 1 43 43 LEU CA C 13 54.347 0.3 . 1 . . . . . 42 LEU CA . 27938 1 119 . 1 . 1 43 43 LEU CB C 13 44.267 0.3 . 1 . . . . . 42 LEU CB . 27938 1 120 . 1 . 1 43 43 LEU N N 15 129.447 0.3 . 1 . . . . . 42 LEU N . 27938 1 121 . 1 . 1 44 44 PHE H H 1 9.086 0.02 . 1 . . . . . 43 PHE H . 27938 1 122 . 1 . 1 44 44 PHE CA C 13 55.826 0.3 . 1 . . . . . 43 PHE CA . 27938 1 123 . 1 . 1 44 44 PHE CB C 13 43.099 0.3 . 1 . . . . . 43 PHE CB . 27938 1 124 . 1 . 1 44 44 PHE N N 15 119.235 0.3 . 1 . . . . . 43 PHE N . 27938 1 125 . 1 . 1 45 45 SER H H 1 9.309 0.02 . 1 . . . . . 44 SER H . 27938 1 126 . 1 . 1 45 45 SER CA C 13 56.19 0.3 . 1 . . . . . 44 SER CA . 27938 1 127 . 1 . 1 45 45 SER CB C 13 65.864 0.3 . 1 . . . . . 44 SER CB . 27938 1 128 . 1 . 1 45 45 SER N N 15 115.324 0.3 . 1 . . . . . 44 SER N . 27938 1 129 . 1 . 1 46 46 THR H H 1 8.296 0.02 . 1 . . . . . 45 THR H . 27938 1 130 . 1 . 1 46 46 THR CA C 13 60.469 0.3 . 1 . . . . . 45 THR CA . 27938 1 131 . 1 . 1 46 46 THR CB C 13 71.023 0.3 . 1 . . . . . 45 THR CB . 27938 1 132 . 1 . 1 46 46 THR N N 15 114.503 0.3 . 1 . . . . . 45 THR N . 27938 1 133 . 1 . 1 47 47 THR H H 1 9.071 0.02 . 1 . . . . . 46 THR H . 27938 1 134 . 1 . 1 47 47 THR CA C 13 60.627 0.3 . 1 . . . . . 46 THR CA . 27938 1 135 . 1 . 1 47 47 THR CB C 13 68.979 0.3 . 1 . . . . . 46 THR CB . 27938 1 136 . 1 . 1 47 47 THR N N 15 119.657 0.3 . 1 . . . . . 46 THR N . 27938 1 137 . 1 . 1 48 48 PRO CA C 13 66.439 0.3 . 1 . . . . . 47 PRO CA . 27938 1 138 . 1 . 1 48 48 PRO CB C 13 31.686 0.3 . 1 . . . . . 47 PRO CB . 27938 1 139 . 1 . 1 49 49 GLY H H 1 11.077 0.02 . 1 . . . . . 48 GLY H . 27938 1 140 . 1 . 1 49 49 GLY CA C 13 45.268 0.3 . 1 . . . . . 48 GLY CA . 27938 1 141 . 1 . 1 49 49 GLY N N 15 109.417 0.3 . 1 . . . . . 48 GLY N . 27938 1 142 . 1 . 1 50 50 GLY H H 1 8.257 0.02 . 1 . . . . . 49 GLY H . 27938 1 143 . 1 . 1 50 50 GLY CA C 13 44.383 0.3 . 1 . . . . . 49 GLY CA . 27938 1 144 . 1 . 1 50 50 GLY N N 15 107.823 0.3 . 1 . . . . . 49 GLY N . 27938 1 145 . 1 . 1 51 51 THR H H 1 8.347 0.02 . 1 . . . . . 50 THR H . 27938 1 146 . 1 . 1 51 51 THR CA C 13 65.638 0.3 . 1 . . . . . 50 THR CA . 27938 1 147 . 1 . 1 51 51 THR CB C 13 67.088 0.3 . 1 . . . . . 50 THR CB . 27938 1 148 . 1 . 1 51 51 THR N N 15 122.143 0.3 . 1 . . . . . 50 THR N . 27938 1 149 . 1 . 1 52 52 ARG H H 1 8.349 0.02 . 1 . . . . . 51 ARG H . 27938 1 150 . 1 . 1 52 52 ARG CA C 13 55.354 0.3 . 1 . . . . . 51 ARG CA . 27938 1 151 . 1 . 1 52 52 ARG CB C 13 31.289 0.3 . 1 . . . . . 51 ARG CB . 27938 1 152 . 1 . 1 52 52 ARG N N 15 126.394 0.3 . 1 . . . . . 51 ARG N . 27938 1 153 . 1 . 1 53 53 ILE H H 1 9.083 0.02 . 1 . . . . . 52 ILE H . 27938 1 154 . 1 . 1 53 53 ILE CA C 13 59.243 0.3 . 1 . . . . . 52 ILE CA . 27938 1 155 . 1 . 1 53 53 ILE CB C 13 37.744 0.3 . 1 . . . . . 52 ILE CB . 27938 1 156 . 1 . 1 53 53 ILE N N 15 127.302 0.3 . 1 . . . . . 52 ILE N . 27938 1 157 . 1 . 1 54 54 ILE H H 1 8.36 0.02 . 1 . . . . . 53 ILE H . 27938 1 158 . 1 . 1 54 54 ILE CA C 13 59.778 0.3 . 1 . . . . . 53 ILE CA . 27938 1 159 . 1 . 1 54 54 ILE CB C 13 39.197 0.3 . 1 . . . . . 53 ILE CB . 27938 1 160 . 1 . 1 54 54 ILE N N 15 125.036 0.3 . 1 . . . . . 53 ILE N . 27938 1 161 . 1 . 1 59 59 PHE H H 1 8.218 0.02 . 1 . . . . . 58 PHE H . 27938 1 162 . 1 . 1 59 59 PHE CA C 13 57.954 0.3 . 1 . . . . . 58 PHE CA . 27938 1 163 . 1 . 1 59 59 PHE CB C 13 39.067 0.3 . 1 . . . . . 58 PHE CB . 27938 1 164 . 1 . 1 59 59 PHE N N 15 120.176 0.3 . 1 . . . . . 58 PHE N . 27938 1 165 . 1 . 1 60 60 LEU H H 1 7.966 0.02 . 1 . . . . . 59 LEU H . 27938 1 166 . 1 . 1 60 60 LEU CA C 13 55.089 0.3 . 1 . . . . . 59 LEU CA . 27938 1 167 . 1 . 1 60 60 LEU CB C 13 41.981 0.3 . 1 . . . . . 59 LEU CB . 27938 1 168 . 1 . 1 60 60 LEU N N 15 122.379 0.3 . 1 . . . . . 59 LEU N . 27938 1 169 . 1 . 1 61 61 MET H H 1 8.057 0.02 . 1 . . . . . 60 MET H . 27938 1 170 . 1 . 1 61 61 MET CA C 13 55.417 0.3 . 1 . . . . . 60 MET CA . 27938 1 171 . 1 . 1 61 61 MET CB C 13 32.394 0.3 . 1 . . . . . 60 MET CB . 27938 1 172 . 1 . 1 61 61 MET N N 15 120.084 0.3 . 1 . . . . . 60 MET N . 27938 1 173 . 1 . 1 62 62 GLU H H 1 8.218 0.02 . 1 . . . . . 61 GLU H . 27938 1 174 . 1 . 1 62 62 GLU CA C 13 56.6 0.3 . 1 . . . . . 61 GLU CA . 27938 1 175 . 1 . 1 62 62 GLU CB C 13 29.943 0.3 . 1 . . . . . 61 GLU CB . 27938 1 176 . 1 . 1 62 62 GLU N N 15 121.207 0.3 . 1 . . . . . 61 GLU N . 27938 1 177 . 1 . 1 63 63 CYS H H 1 8.186 0.02 . 1 . . . . . 62 CYS H . 27938 1 178 . 1 . 1 63 63 CYS CA C 13 58.645 0.3 . 1 . . . . . 62 CYS CA . 27938 1 179 . 1 . 1 63 63 CYS CB C 13 27.363 0.3 . 1 . . . . . 62 CYS CB . 27938 1 180 . 1 . 1 63 63 CYS N N 15 120.012 0.3 . 1 . . . . . 62 CYS N . 27938 1 181 . 1 . 1 64 64 ARG H H 1 8.259 0.02 . 1 . . . . . 63 ARG H . 27938 1 182 . 1 . 1 64 64 ARG CA C 13 56.16 0.3 . 1 . . . . . 63 ARG CA . 27938 1 183 . 1 . 1 64 64 ARG CB C 13 30.262 0.3 . 1 . . . . . 63 ARG CB . 27938 1 184 . 1 . 1 64 64 ARG N N 15 123.014 0.3 . 1 . . . . . 63 ARG N . 27938 1 185 . 1 . 1 65 65 ASN H H 1 8.249 0.02 . 1 . . . . . 64 ASN H . 27938 1 186 . 1 . 1 65 65 ASN CA C 13 52.643 0.3 . 1 . . . . . 64 ASN CA . 27938 1 187 . 1 . 1 65 65 ASN CB C 13 38.649 0.3 . 1 . . . . . 64 ASN CB . 27938 1 188 . 1 . 1 65 65 ASN N N 15 119.098 0.3 . 1 . . . . . 64 ASN N . 27938 1 189 . 1 . 1 66 66 ALA H H 1 8.01 0.02 . 1 . . . . . 65 ALA H . 27938 1 190 . 1 . 1 66 66 ALA CA C 13 50.203 0.3 . 1 . . . . . 65 ALA CA . 27938 1 191 . 1 . 1 66 66 ALA CB C 13 17.896 0.3 . 1 . . . . . 65 ALA CB . 27938 1 192 . 1 . 1 66 66 ALA N N 15 125.183 0.3 . 1 . . . . . 65 ALA N . 27938 1 193 . 1 . 1 67 67 PRO CA C 13 62.634 0.3 . 1 . . . . . 66 PRO CA . 27938 1 194 . 1 . 1 67 67 PRO CB C 13 31.426 0.3 . 1 . . . . . 66 PRO CB . 27938 1 195 . 1 . 1 68 68 VAL H H 1 8.191 0.02 . 1 . . . . . 67 VAL H . 27938 1 196 . 1 . 1 68 68 VAL CA C 13 62.051 0.3 . 1 . . . . . 67 VAL CA . 27938 1 197 . 1 . 1 68 68 VAL CB C 13 32.139 0.3 . 1 . . . . . 67 VAL CB . 27938 1 198 . 1 . 1 68 68 VAL N N 15 120.506 0.3 . 1 . . . . . 67 VAL N . 27938 1 199 . 1 . 1 69 69 THR H H 1 8.147 0.02 . 1 . . . . . 68 THR H . 27938 1 200 . 1 . 1 69 69 THR CA C 13 61.464 0.3 . 1 . . . . . 68 THR CA . 27938 1 201 . 1 . 1 69 69 THR CB C 13 69.691 0.3 . 1 . . . . . 68 THR CB . 27938 1 202 . 1 . 1 69 69 THR N N 15 118.77 0.3 . 1 . . . . . 68 THR N . 27938 1 203 . 1 . 1 70 70 LYS H H 1 8.238 0.02 . 1 . . . . . 69 LYS H . 27938 1 204 . 1 . 1 70 70 LYS CA C 13 55.512 0.3 . 1 . . . . . 69 LYS CA . 27938 1 205 . 1 . 1 70 70 LYS CB C 13 32.787 0.3 . 1 . . . . . 69 LYS CB . 27938 1 206 . 1 . 1 70 70 LYS N N 15 124.47 0.3 . 1 . . . . . 69 LYS N . 27938 1 207 . 1 . 1 71 71 ALA H H 1 8.252 0.02 . 1 . . . . . 70 ALA H . 27938 1 208 . 1 . 1 71 71 ALA CA C 13 50.043 0.3 . 1 . . . . . 70 ALA CA . 27938 1 209 . 1 . 1 71 71 ALA CB C 13 17.766 0.3 . 1 . . . . . 70 ALA CB . 27938 1 210 . 1 . 1 71 71 ALA N N 15 127.294 0.3 . 1 . . . . . 70 ALA N . 27938 1 211 . 1 . 1 73 73 PRO CA C 13 63.087 0.3 . 1 . . . . . 72 PRO CA . 27938 1 212 . 1 . 1 73 73 PRO CB C 13 31.622 0.3 . 1 . . . . . 72 PRO CB . 27938 1 213 . 1 . 1 74 74 ARG H H 1 8.411 0.02 . 1 . . . . . 73 ARG H . 27938 1 214 . 1 . 1 74 74 ARG CA C 13 56.678 0.3 . 1 . . . . . 73 ARG CA . 27938 1 215 . 1 . 1 74 74 ARG CB C 13 29.809 0.3 . 1 . . . . . 73 ARG CB . 27938 1 216 . 1 . 1 74 74 ARG N N 15 121.031 0.3 . 1 . . . . . 73 ARG N . 27938 1 217 . 1 . 1 75 75 ASP H H 1 8.398 0.02 . 1 . . . . . 74 ASP H . 27938 1 218 . 1 . 1 75 75 ASP CA C 13 53.864 0.3 . 1 . . . . . 74 ASP CA . 27938 1 219 . 1 . 1 75 75 ASP CB C 13 40.519 0.3 . 1 . . . . . 74 ASP CB . 27938 1 220 . 1 . 1 75 75 ASP N N 15 121.536 0.3 . 1 . . . . . 74 ASP N . 27938 1 221 . 1 . 1 76 76 LEU H H 1 8.021 0.02 . 1 . . . . . 75 LEU H . 27938 1 222 . 1 . 1 76 76 LEU CA C 13 52.599 0.3 . 1 . . . . . 75 LEU CA . 27938 1 223 . 1 . 1 76 76 LEU CB C 13 41.527 0.3 . 1 . . . . . 75 LEU CB . 27938 1 224 . 1 . 1 76 76 LEU N N 15 123.443 0.3 . 1 . . . . . 75 LEU N . 27938 1 225 . 1 . 1 77 77 PRO CA C 13 62.819 0.3 . 1 . . . . . 76 PRO CA . 27938 1 226 . 1 . 1 77 77 PRO CB C 13 31.555 0.3 . 1 . . . . . 76 PRO CB . 27938 1 227 . 1 . 1 78 78 THR H H 1 8.139 0.02 . 1 . . . . . 77 THR H . 27938 1 228 . 1 . 1 78 78 THR CA C 13 61.658 0.3 . 1 . . . . . 77 THR CA . 27938 1 229 . 1 . 1 78 78 THR CB C 13 69.669 0.3 . 1 . . . . . 77 THR CB . 27938 1 230 . 1 . 1 78 78 THR N N 15 115.089 0.3 . 1 . . . . . 77 THR N . 27938 1 231 . 1 . 1 79 79 ILE H H 1 8.142 0.02 . 1 . . . . . 78 ILE H . 27938 1 232 . 1 . 1 79 79 ILE CA C 13 58.167 0.3 . 1 . . . . . 78 ILE CA . 27938 1 233 . 1 . 1 79 79 ILE CB C 13 38.484 0.3 . 1 . . . . . 78 ILE CB . 27938 1 234 . 1 . 1 79 79 ILE N N 15 125.07 0.3 . 1 . . . . . 78 ILE N . 27938 1 235 . 1 . 1 80 80 PRO CA C 13 63.316 0.3 . 1 . . . . . 79 PRO CA . 27938 1 236 . 1 . 1 80 80 PRO CB C 13 31.62 0.3 . 1 . . . . . 79 PRO CB . 27938 1 237 . 1 . 1 81 81 GLY H H 1 8.351 0.02 . 1 . . . . . 80 GLY H . 27938 1 238 . 1 . 1 81 81 GLY CA C 13 44.881 0.3 . 1 . . . . . 80 GLY CA . 27938 1 239 . 1 . 1 81 81 GLY N N 15 109.558 0.3 . 1 . . . . . 80 GLY N . 27938 1 240 . 1 . 1 82 82 VAL H H 1 7.875 0.02 . 1 . . . . . 81 VAL H . 27938 1 241 . 1 . 1 82 82 VAL CA C 13 62.059 0.3 . 1 . . . . . 81 VAL CA . 27938 1 242 . 1 . 1 82 82 VAL CB C 13 32.522 0.3 . 1 . . . . . 81 VAL CB . 27938 1 243 . 1 . 1 82 82 VAL N N 15 119.585 0.3 . 1 . . . . . 81 VAL N . 27938 1 244 . 1 . 1 83 83 THR H H 1 8.218 0.02 . 1 . . . . . 82 THR H . 27938 1 245 . 1 . 1 83 83 THR CA C 13 61.533 0.3 . 1 . . . . . 82 THR CA . 27938 1 246 . 1 . 1 83 83 THR CB C 13 69.626 0.3 . 1 . . . . . 82 THR CB . 27938 1 247 . 1 . 1 83 83 THR N N 15 118.605 0.3 . 1 . . . . . 82 THR N . 27938 1 248 . 1 . 1 84 84 ALA H H 1 8.276 0.02 . 1 . . . . . 83 ALA H . 27938 1 249 . 1 . 1 84 84 ALA CA C 13 50.178 0.3 . 1 . . . . . 83 ALA CA . 27938 1 250 . 1 . 1 84 84 ALA CB C 13 17.96 0.3 . 1 . . . . . 83 ALA CB . 27938 1 251 . 1 . 1 84 84 ALA N N 15 128.346 0.3 . 1 . . . . . 83 ALA N . 27938 1 252 . 1 . 1 85 85 PRO CA C 13 62.791 0.3 . 1 . . . . . 84 PRO CA . 27938 1 253 . 1 . 1 85 85 PRO CB C 13 31.751 0.3 . 1 . . . . . 84 PRO CB . 27938 1 254 . 1 . 1 86 86 SER H H 1 8.391 0.02 . 1 . . . . . 85 SER H . 27938 1 255 . 1 . 1 86 86 SER CA C 13 57.926 0.3 . 1 . . . . . 85 SER CA . 27938 1 256 . 1 . 1 86 86 SER CB C 13 63.703 0.3 . 1 . . . . . 85 SER CB . 27938 1 257 . 1 . 1 86 86 SER N N 15 116.285 0.3 . 1 . . . . . 85 SER N . 27938 1 258 . 1 . 1 87 87 SER H H 1 8.328 0.02 . 1 . . . . . 86 SER H . 27938 1 259 . 1 . 1 87 87 SER CA C 13 58.037 0.3 . 1 . . . . . 86 SER CA . 27938 1 260 . 1 . 1 87 87 SER CB C 13 63.735 0.3 . 1 . . . . . 86 SER CB . 27938 1 261 . 1 . 1 87 87 SER N N 15 117.668 0.3 . 1 . . . . . 86 SER N . 27938 1 262 . 1 . 1 88 88 ASP H H 1 8.257 0.02 . 1 . . . . . 87 ASP H . 27938 1 263 . 1 . 1 88 88 ASP CA C 13 53.804 0.3 . 1 . . . . . 87 ASP CA . 27938 1 264 . 1 . 1 88 88 ASP CB C 13 40.777 0.3 . 1 . . . . . 87 ASP CB . 27938 1 265 . 1 . 1 88 88 ASP N N 15 122.168 0.3 . 1 . . . . . 87 ASP N . 27938 1 266 . 1 . 1 89 89 GLU H H 1 8.061 0.02 . 1 . . . . . 88 GLU H . 27938 1 267 . 1 . 1 89 89 GLU CA C 13 53.836 0.3 . 1 . . . . . 88 GLU CA . 27938 1 268 . 1 . 1 89 89 GLU CB C 13 29.387 0.3 . 1 . . . . . 88 GLU CB . 27938 1 269 . 1 . 1 89 89 GLU N N 15 122.075 0.3 . 1 . . . . . 88 GLU N . 27938 1 270 . 1 . 1 91 91 PRO CA C 13 62.569 0.3 . 1 . . . . . 90 PRO CA . 27938 1 271 . 1 . 1 91 91 PRO CB C 13 31.557 0.3 . 1 . . . . . 90 PRO CB . 27938 1 272 . 1 . 1 92 92 MET H H 1 8.379 0.02 . 1 . . . . . 91 MET H . 27938 1 273 . 1 . 1 92 92 MET CA C 13 55.318 0.3 . 1 . . . . . 91 MET CA . 27938 1 274 . 1 . 1 92 92 MET CB C 13 32.722 0.3 . 1 . . . . . 91 MET CB . 27938 1 275 . 1 . 1 92 92 MET N N 15 121.091 0.3 . 1 . . . . . 91 MET N . 27938 1 276 . 1 . 1 93 93 GLU H H 1 8.422 0.02 . 1 . . . . . 92 GLU H . 27938 1 277 . 1 . 1 93 93 GLU CA C 13 56.419 0.3 . 1 . . . . . 92 GLU CA . 27938 1 278 . 1 . 1 93 93 GLU CB C 13 29.809 0.3 . 1 . . . . . 92 GLU CB . 27938 1 279 . 1 . 1 93 93 GLU N N 15 122.52 0.3 . 1 . . . . . 92 GLU N . 27938 1 280 . 1 . 1 94 94 ALA H H 1 8.311 0.02 . 1 . . . . . 93 ALA H . 27938 1 281 . 1 . 1 94 94 ALA CA C 13 52.469 0.3 . 1 . . . . . 93 ALA CA . 27938 1 282 . 1 . 1 94 94 ALA CB C 13 18.737 0.3 . 1 . . . . . 93 ALA CB . 27938 1 283 . 1 . 1 94 94 ALA N N 15 125.393 0.3 . 1 . . . . . 93 ALA N . 27938 1 284 . 1 . 1 95 95 SER H H 1 8.202 0.02 . 1 . . . . . 94 SER H . 27938 1 285 . 1 . 1 95 95 SER CA C 13 58.396 0.3 . 1 . . . . . 94 SER CA . 27938 1 286 . 1 . 1 95 95 SER CB C 13 63.478 0.3 . 1 . . . . . 94 SER CB . 27938 1 287 . 1 . 1 95 95 SER N N 15 114.738 0.3 . 1 . . . . . 94 SER N . 27938 1 288 . 1 . 1 96 96 GLN H H 1 8.275 0.02 . 1 . . . . . 95 GLN H . 27938 1 289 . 1 . 1 96 96 GLN CA C 13 55.577 0.3 . 1 . . . . . 95 GLN CA . 27938 1 290 . 1 . 1 96 96 GLN CB C 13 28.967 0.3 . 1 . . . . . 95 GLN CB . 27938 1 291 . 1 . 1 96 96 GLN N N 15 121.658 0.3 . 1 . . . . . 95 GLN N . 27938 1 292 . 1 . 1 97 97 SER H H 1 8.178 0.02 . 1 . . . . . 96 SER H . 27938 1 293 . 1 . 1 97 97 SER CA C 13 58.512 0.3 . 1 . . . . . 96 SER CA . 27938 1 294 . 1 . 1 97 97 SER CB C 13 63.413 0.3 . 1 . . . . . 96 SER CB . 27938 1 295 . 1 . 1 97 97 SER N N 15 116.426 0.3 . 1 . . . . . 96 SER N . 27938 1 296 . 1 . 1 98 98 HIS CA C 13 55.824 0.3 . 1 . . . . . 97 HIS CA . 27938 1 297 . 1 . 1 98 98 HIS CB C 13 29.614 0.3 . 1 . . . . . 97 HIS CB . 27938 1 298 . 1 . 1 99 99 LEU H H 1 7.933 0.02 . 1 . . . . . 98 LEU H . 27938 1 299 . 1 . 1 99 99 LEU CA C 13 54.865 0.3 . 1 . . . . . 98 LEU CA . 27938 1 300 . 1 . 1 99 99 LEU CB C 13 41.916 0.3 . 1 . . . . . 98 LEU CB . 27938 1 301 . 1 . 1 99 99 LEU N N 15 122.815 0.3 . 1 . . . . . 98 LEU N . 27938 1 302 . 1 . 1 100 100 ARG H H 1 8.147 0.02 . 1 . . . . . 99 ARG H . 27938 1 303 . 1 . 1 100 100 ARG CA C 13 55.318 0.3 . 1 . . . . . 99 ARG CA . 27938 1 304 . 1 . 1 100 100 ARG CB C 13 30.521 0.3 . 1 . . . . . 99 ARG CB . 27938 1 305 . 1 . 1 100 100 ARG N N 15 121.418 0.3 . 1 . . . . . 99 ARG N . 27938 1 306 . 1 . 1 101 101 ASN H H 1 8.477 0.02 . 1 . . . . . 100 ASN H . 27938 1 307 . 1 . 1 101 101 ASN CA C 13 52.793 0.3 . 1 . . . . . 100 ASN CA . 27938 1 308 . 1 . 1 101 101 ASN CB C 13 38.938 0.3 . 1 . . . . . 100 ASN CB . 27938 1 309 . 1 . 1 101 101 ASN N N 15 120.598 0.3 . 1 . . . . . 100 ASN N . 27938 1 310 . 1 . 1 102 102 SER H H 1 8.551 0.02 . 1 . . . . . 101 SER H . 27938 1 311 . 1 . 1 102 102 SER CA C 13 56.16 0.3 . 1 . . . . . 101 SER CA . 27938 1 312 . 1 . 1 102 102 SER CB C 13 64.706 0.3 . 1 . . . . . 101 SER CB . 27938 1 313 . 1 . 1 102 102 SER N N 15 118.749 0.3 . 1 . . . . . 101 SER N . 27938 1 314 . 1 . 1 103 103 PRO CA C 13 62.699 0.3 . 1 . . . . . 102 PRO CA . 27938 1 315 . 1 . 1 103 103 PRO CB C 13 33.823 0.3 . 1 . . . . . 102 PRO CB . 27938 1 316 . 1 . 1 104 104 GLU H H 1 8.705 0.02 . 1 . . . . . 103 GLU H . 27938 1 317 . 1 . 1 104 104 GLU CA C 13 57.001 0.3 . 1 . . . . . 103 GLU CA . 27938 1 318 . 1 . 1 104 104 GLU CB C 13 29.873 0.3 . 1 . . . . . 103 GLU CB . 27938 1 319 . 1 . 1 104 104 GLU N N 15 122.918 0.3 . 1 . . . . . 103 GLU N . 27938 1 320 . 1 . 1 105 105 ASP H H 1 8.241 0.02 . 1 . . . . . 104 ASP H . 27938 1 321 . 1 . 1 105 105 ASP CA C 13 53.611 0.3 . 1 . . . . . 104 ASP CA . 27938 1 322 . 1 . 1 105 105 ASP CB C 13 40.648 0.3 . 1 . . . . . 104 ASP CB . 27938 1 323 . 1 . 1 105 105 ASP N N 15 120.856 0.3 . 1 . . . . . 104 ASP N . 27938 1 324 . 1 . 1 106 106 LYS H H 1 8.15 0.02 . 1 . . . . . 105 LYS H . 27938 1 325 . 1 . 1 106 106 LYS CA C 13 56.061 0.3 . 1 . . . . . 105 LYS CA . 27938 1 326 . 1 . 1 106 106 LYS CB C 13 32.265 0.3 . 1 . . . . . 105 LYS CB . 27938 1 327 . 1 . 1 106 106 LYS N N 15 122.217 0.3 . 1 . . . . . 105 LYS N . 27938 1 328 . 1 . 1 107 107 ARG H H 1 8.202 0.02 . 1 . . . . . 106 ARG H . 27938 1 329 . 1 . 1 107 107 ARG CA C 13 56.03 0.3 . 1 . . . . . 106 ARG CA . 27938 1 330 . 1 . 1 107 107 ARG CB C 13 30.197 0.3 . 1 . . . . . 106 ARG CB . 27938 1 331 . 1 . 1 107 107 ARG N N 15 121.629 0.3 . 1 . . . . . 106 ARG N . 27938 1 332 . 1 . 1 108 108 ALA H H 1 8.234 0.02 . 1 . . . . . 107 ALA H . 27938 1 333 . 1 . 1 108 108 ALA CA C 13 52.21 0.3 . 1 . . . . . 107 ALA CA . 27938 1 334 . 1 . 1 108 108 ALA CB C 13 18.737 0.3 . 1 . . . . . 107 ALA CB . 27938 1 335 . 1 . 1 108 108 ALA N N 15 125.203 0.3 . 1 . . . . . 107 ALA N . 27938 1 336 . 1 . 1 109 109 GLY H H 1 8.328 0.02 . 1 . . . . . 108 GLY H . 27938 1 337 . 1 . 1 109 109 GLY CA C 13 45.019 0.3 . 1 . . . . . 108 GLY CA . 27938 1 338 . 1 . 1 109 109 GLY N N 15 108.409 0.3 . 1 . . . . . 108 GLY N . 27938 1 339 . 1 . 1 110 110 GLY H H 1 8.178 0.02 . 1 . . . . . 109 GLY H . 27938 1 340 . 1 . 1 110 110 GLY CA C 13 44.936 0.3 . 1 . . . . . 109 GLY CA . 27938 1 341 . 1 . 1 110 110 GLY N N 15 108.737 0.3 . 1 . . . . . 109 GLY N . 27938 1 342 . 1 . 1 111 111 GLU H H 1 8.383 0.02 . 1 . . . . . 110 GLU H . 27938 1 343 . 1 . 1 111 111 GLU CA C 13 56.548 0.3 . 1 . . . . . 110 GLU CA . 27938 1 344 . 1 . 1 111 111 GLU CB C 13 29.679 0.3 . 1 . . . . . 110 GLU CB . 27938 1 345 . 1 . 1 111 111 GLU N N 15 120.598 0.3 . 1 . . . . . 110 GLU N . 27938 1 346 . 1 . 1 112 112 GLU H H 1 8.5 0.02 . 1 . . . . . 111 GLU H . 27938 1 347 . 1 . 1 112 112 GLU CA C 13 56.613 0.3 . 1 . . . . . 111 GLU CA . 27938 1 348 . 1 . 1 112 112 GLU CB C 13 29.679 0.3 . 1 . . . . . 111 GLU CB . 27938 1 349 . 1 . 1 112 112 GLU N N 15 121.476 0.3 . 1 . . . . . 111 GLU N . 27938 1 350 . 1 . 1 113 113 SER H H 1 8.21 0.02 . 1 . . . . . 112 SER H . 27938 1 351 . 1 . 1 113 113 SER CA C 13 58.175 0.3 . 1 . . . . . 112 SER CA . 27938 1 352 . 1 . 1 113 113 SER CB C 13 63.542 0.3 . 1 . . . . . 112 SER CB . 27938 1 353 . 1 . 1 113 113 SER N N 15 116.613 0.3 . 1 . . . . . 112 SER N . 27938 1 354 . 1 . 1 114 114 GLN H H 1 8.226 0.02 . 1 . . . . . 113 GLN H . 27938 1 355 . 1 . 1 114 114 GLN CA C 13 55.61 0.3 . 1 . . . . . 113 GLN CA . 27938 1 356 . 1 . 1 114 114 GLN CB C 13 28.976 0.3 . 1 . . . . . 113 GLN CB . 27938 1 357 . 1 . 1 114 114 GLN N N 15 121.934 0.3 . 1 . . . . . 113 GLN N . 27938 1 358 . 1 . 1 115 115 PHE H H 1 8.037 0.02 . 1 . . . . . 114 PHE H . 27938 1 359 . 1 . 1 115 115 PHE CA C 13 57.196 0.3 . 1 . . . . . 114 PHE CA . 27938 1 360 . 1 . 1 115 115 PHE CB C 13 39.261 0.3 . 1 . . . . . 114 PHE CB . 27938 1 361 . 1 . 1 115 115 PHE N N 15 120.598 0.3 . 1 . . . . . 114 PHE N . 27938 1 362 . 1 . 1 116 116 GLU H H 1 8.202 0.02 . 1 . . . . . 115 GLU H . 27938 1 363 . 1 . 1 116 116 GLU CA C 13 56.126 0.3 . 1 . . . . . 115 GLU CA . 27938 1 364 . 1 . 1 116 116 GLU CB C 13 29.878 0.3 . 1 . . . . . 115 GLU CB . 27938 1 365 . 1 . 1 116 116 GLU N N 15 122.122 0.3 . 1 . . . . . 115 GLU N . 27938 1 366 . 1 . 1 117 117 MET H H 1 8.16 0.02 . 1 . . . . . 116 MET H . 27938 1 367 . 1 . 1 117 117 MET CA C 13 54.994 0.3 . 1 . . . . . 116 MET CA . 27938 1 368 . 1 . 1 117 117 MET CB C 13 32.916 0.3 . 1 . . . . . 116 MET CB . 27938 1 369 . 1 . 1 117 117 MET N N 15 120.859 0.3 . 1 . . . . . 116 MET N . 27938 1 370 . 1 . 1 118 118 ASP H H 1 8.323 0.02 . 1 . . . . . 117 ASP H . 27938 1 371 . 1 . 1 118 118 ASP CA C 13 54.168 0.3 . 1 . . . . . 117 ASP CA . 27938 1 372 . 1 . 1 118 118 ASP CB C 13 40.517 0.3 . 1 . . . . . 117 ASP CB . 27938 1 373 . 1 . 1 118 118 ASP N N 15 122.266 0.3 . 1 . . . . . 117 ASP N . 27938 1 374 . 1 . 1 119 119 ILE H H 1 7.49 0.02 . 1 . . . . . 118 ILE H . 27938 1 375 . 1 . 1 119 119 ILE CA C 13 62.634 0.3 . 1 . . . . . 118 ILE CA . 27938 1 376 . 1 . 1 119 119 ILE CB C 13 39.391 0.3 . 1 . . . . . 118 ILE CB . 27938 1 377 . 1 . 1 119 119 ILE N N 15 124.566 0.3 . 1 . . . . . 118 ILE N . 27938 1 stop_ save_