data_26652 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26652 _Entry.Title ; 1H, 13C, and 15N assignments of the Pleckstrin Homology Domain of Akt1 bound to Calmodulin. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-08 _Entry.Accession_date 2015-09-08 _Entry.Last_release_date 2015-10-22 _Entry.Original_release_date 2015-10-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Constance Agamasu . . . . 26652 2 Ruba Ghanma . . . . 26652 3 Jamil Saad . . . . 26652 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26652 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Alabama at Birmingham' . 26652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 26652 '15N chemical shifts' 85 26652 '1H chemical shifts' 85 26652 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 . . 2016-07-08 2015-09-08 update BMRB 'update entry citation' 26652 1 . . 2015-10-22 2015-09-08 original author 'original release' 26652 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26651 Akt_PHD 26652 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26652 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26391397 _Citation.Full_citation . _Citation.Title ; Structural and Biophysical Characterization of the Interactions between Calmodulin and the Pleckstrin Homology Domain of Akt ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 45 _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 27403 _Citation.Page_last 27413 _Citation.Year 2015 _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 Constance Agamasu . . . . 26652 1 2 Ruba Ghanma . . . . 26652 1 3 Jamil Saad . . . . 26652 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26652 _Assembly.ID 1 _Assembly.Name 'Akt_PHD in complex with Calmodulin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 13456.2528 _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 'Akt PHD' 1 $Akt_PHD A . yes native no no . . . 26652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Akt_PHD _Entity.Sf_category entity _Entity.Sf_framecode Akt_PHD _Entity.Entry_ID 26652 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Akt_PHD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNDVAIVKEGWLHKRGEYIK TWRPRYFLLKNDGTFIGYKE RPQDVDQRESPLNNFSVAQC QLMKTERPRPNTFIIRCLQW TTVIERTFHVETPEEREEWA TAIQTVADGLKRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13456.2528 _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 1 SER . 26652 1 2 2 ASN . 26652 1 3 3 ASP . 26652 1 4 4 VAL . 26652 1 5 5 ALA . 26652 1 6 6 ILE . 26652 1 7 7 VAL . 26652 1 8 8 LYS . 26652 1 9 9 GLU . 26652 1 10 10 GLY . 26652 1 11 11 TRP . 26652 1 12 12 LEU . 26652 1 13 13 HIS . 26652 1 14 14 LYS . 26652 1 15 15 ARG . 26652 1 16 16 GLY . 26652 1 17 17 GLU . 26652 1 18 18 TYR . 26652 1 19 19 ILE . 26652 1 20 20 LYS . 26652 1 21 21 THR . 26652 1 22 22 TRP . 26652 1 23 23 ARG . 26652 1 24 24 PRO . 26652 1 25 25 ARG . 26652 1 26 26 TYR . 26652 1 27 27 PHE . 26652 1 28 28 LEU . 26652 1 29 29 LEU . 26652 1 30 30 LYS . 26652 1 31 31 ASN . 26652 1 32 32 ASP . 26652 1 33 33 GLY . 26652 1 34 34 THR . 26652 1 35 35 PHE . 26652 1 36 36 ILE . 26652 1 37 37 GLY . 26652 1 38 38 TYR . 26652 1 39 39 LYS . 26652 1 40 40 GLU . 26652 1 41 41 ARG . 26652 1 42 42 PRO . 26652 1 43 43 GLN . 26652 1 44 44 ASP . 26652 1 45 45 VAL . 26652 1 46 46 ASP . 26652 1 47 47 GLN . 26652 1 48 48 ARG . 26652 1 49 49 GLU . 26652 1 50 50 SER . 26652 1 51 51 PRO . 26652 1 52 52 LEU . 26652 1 53 53 ASN . 26652 1 54 54 ASN . 26652 1 55 55 PHE . 26652 1 56 56 SER . 26652 1 57 57 VAL . 26652 1 58 58 ALA . 26652 1 59 59 GLN . 26652 1 60 60 CYS . 26652 1 61 61 GLN . 26652 1 62 62 LEU . 26652 1 63 63 MET . 26652 1 64 64 LYS . 26652 1 65 65 THR . 26652 1 66 66 GLU . 26652 1 67 67 ARG . 26652 1 68 68 PRO . 26652 1 69 69 ARG . 26652 1 70 70 PRO . 26652 1 71 71 ASN . 26652 1 72 72 THR . 26652 1 73 73 PHE . 26652 1 74 74 ILE . 26652 1 75 75 ILE . 26652 1 76 76 ARG . 26652 1 77 77 CYS . 26652 1 78 78 LEU . 26652 1 79 79 GLN . 26652 1 80 80 TRP . 26652 1 81 81 THR . 26652 1 82 82 THR . 26652 1 83 83 VAL . 26652 1 84 84 ILE . 26652 1 85 85 GLU . 26652 1 86 86 ARG . 26652 1 87 87 THR . 26652 1 88 88 PHE . 26652 1 89 89 HIS . 26652 1 90 90 VAL . 26652 1 91 91 GLU . 26652 1 92 92 THR . 26652 1 93 93 PRO . 26652 1 94 94 GLU . 26652 1 95 95 GLU . 26652 1 96 96 ARG . 26652 1 97 97 GLU . 26652 1 98 98 GLU . 26652 1 99 99 TRP . 26652 1 100 100 ALA . 26652 1 101 101 THR . 26652 1 102 102 ALA . 26652 1 103 103 ILE . 26652 1 104 104 GLN . 26652 1 105 105 THR . 26652 1 106 106 VAL . 26652 1 107 107 ALA . 26652 1 108 108 ASP . 26652 1 109 109 GLY . 26652 1 110 110 LEU . 26652 1 111 111 LYS . 26652 1 112 112 ARG . 26652 1 113 113 GLN . 26652 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 . SER 1 1 26652 1 . ASN 2 2 26652 1 . ASP 3 3 26652 1 . VAL 4 4 26652 1 . ALA 5 5 26652 1 . ILE 6 6 26652 1 . VAL 7 7 26652 1 . LYS 8 8 26652 1 . GLU 9 9 26652 1 . GLY 10 10 26652 1 . TRP 11 11 26652 1 . LEU 12 12 26652 1 . HIS 13 13 26652 1 . LYS 14 14 26652 1 . ARG 15 15 26652 1 . GLY 16 16 26652 1 . GLU 17 17 26652 1 . TYR 18 18 26652 1 . ILE 19 19 26652 1 . LYS 20 20 26652 1 . THR 21 21 26652 1 . TRP 22 22 26652 1 . ARG 23 23 26652 1 . PRO 24 24 26652 1 . ARG 25 25 26652 1 . TYR 26 26 26652 1 . PHE 27 27 26652 1 . LEU 28 28 26652 1 . LEU 29 29 26652 1 . LYS 30 30 26652 1 . ASN 31 31 26652 1 . ASP 32 32 26652 1 . GLY 33 33 26652 1 . THR 34 34 26652 1 . PHE 35 35 26652 1 . ILE 36 36 26652 1 . GLY 37 37 26652 1 . TYR 38 38 26652 1 . LYS 39 39 26652 1 . GLU 40 40 26652 1 . ARG 41 41 26652 1 . PRO 42 42 26652 1 . GLN 43 43 26652 1 . ASP 44 44 26652 1 . VAL 45 45 26652 1 . ASP 46 46 26652 1 . GLN 47 47 26652 1 . ARG 48 48 26652 1 . GLU 49 49 26652 1 . SER 50 50 26652 1 . PRO 51 51 26652 1 . LEU 52 52 26652 1 . ASN 53 53 26652 1 . ASN 54 54 26652 1 . PHE 55 55 26652 1 . SER 56 56 26652 1 . VAL 57 57 26652 1 . ALA 58 58 26652 1 . GLN 59 59 26652 1 . CYS 60 60 26652 1 . GLN 61 61 26652 1 . LEU 62 62 26652 1 . MET 63 63 26652 1 . LYS 64 64 26652 1 . THR 65 65 26652 1 . GLU 66 66 26652 1 . ARG 67 67 26652 1 . PRO 68 68 26652 1 . ARG 69 69 26652 1 . PRO 70 70 26652 1 . ASN 71 71 26652 1 . THR 72 72 26652 1 . PHE 73 73 26652 1 . ILE 74 74 26652 1 . ILE 75 75 26652 1 . ARG 76 76 26652 1 . CYS 77 77 26652 1 . LEU 78 78 26652 1 . GLN 79 79 26652 1 . TRP 80 80 26652 1 . THR 81 81 26652 1 . THR 82 82 26652 1 . VAL 83 83 26652 1 . ILE 84 84 26652 1 . GLU 85 85 26652 1 . ARG 86 86 26652 1 . THR 87 87 26652 1 . PHE 88 88 26652 1 . HIS 89 89 26652 1 . VAL 90 90 26652 1 . GLU 91 91 26652 1 . THR 92 92 26652 1 . PRO 93 93 26652 1 . GLU 94 94 26652 1 . GLU 95 95 26652 1 . ARG 96 96 26652 1 . GLU 97 97 26652 1 . GLU 98 98 26652 1 . TRP 99 99 26652 1 . ALA 100 100 26652 1 . THR 101 101 26652 1 . ALA 102 102 26652 1 . ILE 103 103 26652 1 . GLN 104 104 26652 1 . THR 105 105 26652 1 . VAL 106 106 26652 1 . ALA 107 107 26652 1 . ASP 108 108 26652 1 . GLY 109 109 26652 1 . LEU 110 110 26652 1 . LYS 111 111 26652 1 . ARG 112 112 26652 1 . GLN 113 113 26652 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 26652 _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 $Akt_PHD . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 26652 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 26652 _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 $Akt_PHD . 'recombinant technology' 'Escherichia coli' e.coli . . Escherichia coli . . . . . . pET-28 . . . 26652 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 26652 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Akt_PHD '[U-100% 15N]' . . 1 $Akt_PHD . . 0.2 . . mM . . . . 26652 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26652 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26652 1 stop_ save_ save_15N-13C _Sample.Sf_category sample _Sample.Sf_framecode 15N-13C _Sample.Entry_ID 26652 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Akt_PHD '[U-100% 15N]' . . 1 $Akt_PHD . . 0.2 . . mM . . . . 26652 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26652 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26652 2 stop_ save_ ####################### # Sample conditions # ####################### save_Akt(PHD) _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Akt(PHD) _Sample_condition_list.Entry_ID 26652 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.450 . M 26652 1 pH 6.500 . pH 26652 1 pressure 1.000 . atm 26652 1 temperature 303.000 . K 26652 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26652 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26652 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Analysis' 26652 1 stop_ save_ save_NMR_PIPE _Software.Sf_category software _Software.Sf_framecode NMR_PIPE _Software.Entry_ID 26652 _Software.ID 2 _Software.Name NMR_PIPE _Software.Version 2014 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26652 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Processing' 26652 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 26652 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 26652 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 850 . . . 26652 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 26652 _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/HMQC' no . . . . . . . . . . 1 $15N isotropic . . 1 $Akt(PHD) . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26652 1 2 '3D HNCA' no . . . . . . . . . . 2 $15N-13C isotropic . . 1 $Akt(PHD) . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26652 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 26652 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 26652 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26652 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26652 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 26652 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Akt(PHD) _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/HMQC' 1 $15N isotropic 26652 1 2 '3D HNCA' 2 $15N-13C isotropic 26652 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 $CcpNmr_Analysis . . 26652 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN CA C 13 53.462 . . 1 . . . . 2 ASN CA . 26652 1 2 . 1 1 3 3 ASP H H 1 8.344 0.001 . 1 . . . . 3 ASP H . 26652 1 3 . 1 1 3 3 ASP CA C 13 54.386 0.083 . 1 . . . . 3 ASP CA . 26652 1 4 . 1 1 3 3 ASP N N 15 120.934 0.019 . 1 . . . . 3 ASP N . 26652 1 5 . 1 1 4 4 VAL H H 1 8.085 0.001 . 1 . . . . 4 VAL H . 26652 1 6 . 1 1 4 4 VAL CA C 13 62.472 0.043 . 1 . . . . 4 VAL CA . 26652 1 7 . 1 1 4 4 VAL N N 15 121.778 0.049 . 1 . . . . 4 VAL N . 26652 1 8 . 1 1 5 5 ALA H H 1 8.099 0.001 . 1 . . . . 5 ALA H . 26652 1 9 . 1 1 5 5 ALA CA C 13 51.260 0.078 . 1 . . . . 5 ALA CA . 26652 1 10 . 1 1 5 5 ALA N N 15 108.200 0.017 . 1 . . . . 5 ALA N . 26652 1 11 . 1 1 6 6 ILE H H 1 8.412 0.004 . 1 . . . . 6 ILE H . 26652 1 12 . 1 1 6 6 ILE CA C 13 61.878 0.066 . 1 . . . . 6 ILE CA . 26652 1 13 . 1 1 6 6 ILE N N 15 120.347 0.028 . 1 . . . . 6 ILE N . 26652 1 14 . 1 1 7 7 VAL H H 1 9.365 0.008 . 1 . . . . 7 VAL H . 26652 1 15 . 1 1 7 7 VAL CA C 13 63.897 0.045 . 1 . . . . 7 VAL CA . 26652 1 16 . 1 1 7 7 VAL N N 15 109.109 0.019 . 1 . . . . 7 VAL N . 26652 1 17 . 1 1 8 8 LYS H H 1 7.463 0.012 . 1 . . . . 8 LYS H . 26652 1 18 . 1 1 8 8 LYS CA C 13 55.598 0.094 . 1 . . . . 8 LYS CA . 26652 1 19 . 1 1 8 8 LYS N N 15 119.663 0.213 . 1 . . . . 8 LYS N . 26652 1 20 . 1 1 9 9 GLU H H 1 8.104 0.009 . 1 . . . . 9 GLU H . 26652 1 21 . 1 1 9 9 GLU CA C 13 53.805 0.036 . 1 . . . . 9 GLU CA . 26652 1 22 . 1 1 9 9 GLU N N 15 120.717 0.017 . 1 . . . . 9 GLU N . 26652 1 23 . 1 1 10 10 GLY H H 1 8.482 0.006 . 1 . . . . 10 GLY H . 26652 1 24 . 1 1 10 10 GLY CA C 13 45.340 0.026 . 1 . . . . 10 GLY CA . 26652 1 25 . 1 1 10 10 GLY N N 15 107.365 0.008 . 1 . . . . 10 GLY N . 26652 1 26 . 1 1 11 11 TRP H H 1 8.725 0.003 . 1 . . . . 11 TRP H . 26652 1 27 . 1 1 11 11 TRP HE1 H 1 10.446 . . 1 . . . . 11 TRP HE1 . 26652 1 28 . 1 1 11 11 TRP CA C 13 58.020 0.042 . 1 . . . . 11 TRP CA . 26652 1 29 . 1 1 11 11 TRP N N 15 118.924 0.008 . 1 . . . . 11 TRP N . 26652 1 30 . 1 1 11 11 TRP NE1 N 15 129.502 . . 1 . . . . 11 TRP NE1 . 26652 1 31 . 1 1 12 12 LEU H H 1 9.624 0.026 . 1 . . . . 12 LEU H . 26652 1 32 . 1 1 12 12 LEU CA C 13 53.939 0.028 . 1 . . . . 12 LEU CA . 26652 1 33 . 1 1 12 12 LEU N N 15 121.732 0.008 . 1 . . . . 12 LEU N . 26652 1 34 . 1 1 13 13 HIS H H 1 8.402 0.005 . 1 . . . . 13 HIS H . 26652 1 35 . 1 1 13 13 HIS CA C 13 55.974 0.021 . 1 . . . . 13 HIS CA . 26652 1 36 . 1 1 13 13 HIS N N 15 118.161 0.039 . 1 . . . . 13 HIS N . 26652 1 37 . 1 1 14 14 LYS H H 1 9.430 0.008 . 1 . . . . 14 LYS H . 26652 1 38 . 1 1 14 14 LYS CA C 13 54.725 0.088 . 1 . . . . 14 LYS CA . 26652 1 39 . 1 1 14 14 LYS N N 15 125.540 0.079 . 1 . . . . 14 LYS N . 26652 1 40 . 1 1 15 15 ARG H H 1 8.102 0.008 . 1 . . . . 15 ARG H . 26652 1 41 . 1 1 15 15 ARG CA C 13 55.858 . . 1 . . . . 15 ARG CA . 26652 1 42 . 1 1 15 15 ARG N N 15 111.872 0.201 . 1 . . . . 15 ARG N . 26652 1 43 . 1 1 21 21 THR CA C 13 60.191 . . 1 . . . . 21 THR CA . 26652 1 44 . 1 1 22 22 TRP H H 1 8.858 0.025 . 1 . . . . 22 TRP H . 26652 1 45 . 1 1 22 22 TRP HE1 H 1 10.468 . . 1 . . . . 22 TRP HE1 . 26652 1 46 . 1 1 22 22 TRP CA C 13 55.649 0.012 . 1 . . . . 22 TRP CA . 26652 1 47 . 1 1 22 22 TRP N N 15 123.696 0.16 . 1 . . . . 22 TRP N . 26652 1 48 . 1 1 22 22 TRP NE1 N 15 131.424 . . 1 . . . . 22 TRP NE1 . 26652 1 49 . 1 1 23 23 ARG H H 1 8.839 0.012 . 1 . . . . 23 ARG H . 26652 1 50 . 1 1 23 23 ARG CA C 13 54.049 . . 1 . . . . 23 ARG CA . 26652 1 51 . 1 1 23 23 ARG N N 15 122.129 0.023 . 1 . . . . 23 ARG N . 26652 1 52 . 1 1 24 24 PRO CA C 13 62.637 . . 1 . . . . 24 PRO CA . 26652 1 53 . 1 1 25 25 ARG H H 1 9.643 0.005 . 1 . . . . 25 ARG H . 26652 1 54 . 1 1 25 25 ARG CA C 13 54.589 0.088 . 1 . . . . 25 ARG CA . 26652 1 55 . 1 1 25 25 ARG N N 15 126.075 0.198 . 1 . . . . 25 ARG N . 26652 1 56 . 1 1 26 26 TYR H H 1 8.774 0.005 . 1 . . . . 26 TYR H . 26652 1 57 . 1 1 26 26 TYR CA C 13 58.165 0.079 . 1 . . . . 26 TYR CA . 26652 1 58 . 1 1 26 26 TYR N N 15 126.422 0.108 . 1 . . . . 26 TYR N . 26652 1 59 . 1 1 27 27 PHE H H 1 8.586 0.004 . 1 . . . . 27 PHE H . 26652 1 60 . 1 1 27 27 PHE CA C 13 56.092 0.097 . 1 . . . . 27 PHE CA . 26652 1 61 . 1 1 27 27 PHE N N 15 108.456 0.017 . 1 . . . . 27 PHE N . 26652 1 62 . 1 1 28 28 LEU H H 1 9.248 0.008 . 1 . . . . 28 LEU H . 26652 1 63 . 1 1 28 28 LEU CA C 13 55.280 0.089 . 1 . . . . 28 LEU CA . 26652 1 64 . 1 1 28 28 LEU N N 15 117.372 0.071 . 1 . . . . 28 LEU N . 26652 1 65 . 1 1 29 29 LEU H H 1 9.125 0.014 . 1 . . . . 29 LEU H . 26652 1 66 . 1 1 29 29 LEU CA C 13 53.132 0.034 . 1 . . . . 29 LEU CA . 26652 1 67 . 1 1 29 29 LEU N N 15 123.671 0.006 . 1 . . . . 29 LEU N . 26652 1 68 . 1 1 30 30 LYS H H 1 9.312 0.006 . 1 . . . . 30 LYS H . 26652 1 69 . 1 1 30 30 LYS CA C 13 54.678 0.022 . 1 . . . . 30 LYS CA . 26652 1 70 . 1 1 30 30 LYS N N 15 126.019 0.043 . 1 . . . . 30 LYS N . 26652 1 71 . 1 1 31 31 ASN H H 1 8.762 0.004 . 1 . . . . 31 ASN H . 26652 1 72 . 1 1 31 31 ASN CA C 13 55.110 0.009 . 1 . . . . 31 ASN CA . 26652 1 73 . 1 1 31 31 ASN N N 15 117.271 0.028 . 1 . . . . 31 ASN N . 26652 1 74 . 1 1 32 32 ASP H H 1 7.447 0.007 . 1 . . . . 32 ASP H . 26652 1 75 . 1 1 32 32 ASP CA C 13 52.899 0.09 . 1 . . . . 32 ASP CA . 26652 1 76 . 1 1 32 32 ASP N N 15 116.287 0.008 . 1 . . . . 32 ASP N . 26652 1 77 . 1 1 33 33 GLY H H 1 8.229 0.007 . 1 . . . . 33 GLY H . 26652 1 78 . 1 1 33 33 GLY CA C 13 45.105 0.028 . 1 . . . . 33 GLY CA . 26652 1 79 . 1 1 33 33 GLY N N 15 107.740 0.03 . 1 . . . . 33 GLY N . 26652 1 80 . 1 1 34 34 THR H H 1 8.062 0.012 . 1 . . . . 34 THR H . 26652 1 81 . 1 1 34 34 THR CA C 13 64.722 0.036 . 1 . . . . 34 THR CA . 26652 1 82 . 1 1 34 34 THR N N 15 115.878 0.109 . 1 . . . . 34 THR N . 26652 1 83 . 1 1 35 35 PHE H H 1 8.762 0.007 . 1 . . . . 35 PHE H . 26652 1 84 . 1 1 35 35 PHE CA C 13 54.618 0.039 . 1 . . . . 35 PHE CA . 26652 1 85 . 1 1 35 35 PHE N N 15 110.218 0.02 . 1 . . . . 35 PHE N . 26652 1 86 . 1 1 36 36 ILE H H 1 8.701 0.013 . 1 . . . . 36 ILE H . 26652 1 87 . 1 1 36 36 ILE CA C 13 56.683 2.243 . 1 . . . . 36 ILE CA . 26652 1 88 . 1 1 36 36 ILE N N 15 122.620 0.015 . 1 . . . . 36 ILE N . 26652 1 89 . 1 1 37 37 GLY H H 1 8.271 0.012 . 1 . . . . 37 GLY H . 26652 1 90 . 1 1 37 37 GLY CA C 13 42.741 0.083 . 1 . . . . 37 GLY CA . 26652 1 91 . 1 1 37 37 GLY N N 15 111.488 0.091 . 1 . . . . 37 GLY N . 26652 1 92 . 1 1 38 38 TYR H H 1 8.858 0.008 . 1 . . . . 38 TYR H . 26652 1 93 . 1 1 38 38 TYR CA C 13 57.163 0.067 . 1 . . . . 38 TYR CA . 26652 1 94 . 1 1 38 38 TYR N N 15 120.847 0.157 . 1 . . . . 38 TYR N . 26652 1 95 . 1 1 39 39 LYS H H 1 9.145 0.008 . 1 . . . . 39 LYS H . 26652 1 96 . 1 1 39 39 LYS CA C 13 59.174 0.064 . 1 . . . . 39 LYS CA . 26652 1 97 . 1 1 39 39 LYS N N 15 121.224 0.04 . 1 . . . . 39 LYS N . 26652 1 98 . 1 1 40 40 GLU H H 1 7.495 0.015 . 1 . . . . 40 GLU H . 26652 1 99 . 1 1 40 40 GLU CA C 13 53.771 0.001 . 1 . . . . 40 GLU CA . 26652 1 100 . 1 1 40 40 GLU N N 15 112.664 0.098 . 1 . . . . 40 GLU N . 26652 1 101 . 1 1 41 41 ARG H H 1 8.304 0.018 . 1 . . . . 41 ARG H . 26652 1 102 . 1 1 41 41 ARG CA C 13 54.689 . . 1 . . . . 41 ARG CA . 26652 1 103 . 1 1 41 41 ARG N N 15 122.594 0.042 . 1 . . . . 41 ARG N . 26652 1 104 . 1 1 44 44 ASP CA C 13 54.856 . . 1 . . . . 44 ASP CA . 26652 1 105 . 1 1 45 45 VAL H H 1 8.534 0.009 . 1 . . . . 45 VAL H . 26652 1 106 . 1 1 45 45 VAL CA C 13 63.615 0.082 . 1 . . . . 45 VAL CA . 26652 1 107 . 1 1 45 45 VAL N N 15 120.451 0.045 . 1 . . . . 45 VAL N . 26652 1 108 . 1 1 46 46 ASP H H 1 8.890 0.004 . 1 . . . . 46 ASP H . 26652 1 109 . 1 1 46 46 ASP CA C 13 55.887 0.023 . 1 . . . . 46 ASP CA . 26652 1 110 . 1 1 46 46 ASP N N 15 123.583 0.066 . 1 . . . . 46 ASP N . 26652 1 111 . 1 1 47 47 GLN H H 1 9.330 0.006 . 1 . . . . 47 GLN H . 26652 1 112 . 1 1 47 47 GLN CA C 13 55.469 . . 1 . . . . 47 GLN CA . 26652 1 113 . 1 1 47 47 GLN N N 15 117.937 0.075 . 1 . . . . 47 GLN N . 26652 1 114 . 1 1 48 48 ARG H H 1 7.233 0.007 . 1 . . . . 48 ARG H . 26652 1 115 . 1 1 48 48 ARG CA C 13 58.603 0.036 . 1 . . . . 48 ARG CA . 26652 1 116 . 1 1 48 48 ARG N N 15 117.485 0.116 . 1 . . . . 48 ARG N . 26652 1 117 . 1 1 49 49 GLU H H 1 8.555 0.018 . 1 . . . . 49 GLU H . 26652 1 118 . 1 1 49 49 GLU CA C 13 59.371 0.083 . 1 . . . . 49 GLU CA . 26652 1 119 . 1 1 49 49 GLU N N 15 116.695 0.015 . 1 . . . . 49 GLU N . 26652 1 120 . 1 1 50 50 SER H H 1 7.226 0.009 . 1 . . . . 50 SER H . 26652 1 121 . 1 1 50 50 SER CA C 13 57.779 . . 1 . . . . 50 SER CA . 26652 1 122 . 1 1 50 50 SER N N 15 124.992 0.021 . 1 . . . . 50 SER N . 26652 1 123 . 1 1 51 51 PRO CA C 13 63.127 . . 1 . . . . 51 PRO CA . 26652 1 124 . 1 1 52 52 LEU H H 1 8.177 0.012 . 1 . . . . 52 LEU H . 26652 1 125 . 1 1 52 52 LEU CA C 13 55.671 0.061 . 1 . . . . 52 LEU CA . 26652 1 126 . 1 1 52 52 LEU N N 15 121.039 0.074 . 1 . . . . 52 LEU N . 26652 1 127 . 1 1 53 53 ASN H H 1 7.583 0.005 . 1 . . . . 53 ASN H . 26652 1 128 . 1 1 53 53 ASN CA C 13 52.580 0.063 . 1 . . . . 53 ASN CA . 26652 1 129 . 1 1 53 53 ASN N N 15 114.775 0.161 . 1 . . . . 53 ASN N . 26652 1 130 . 1 1 54 54 ASN H H 1 8.820 0.001 . 1 . . . . 54 ASN H . 26652 1 131 . 1 1 54 54 ASN CA C 13 53.423 . . 1 . . . . 54 ASN CA . 26652 1 132 . 1 1 54 54 ASN N N 15 121.038 0.014 . 1 . . . . 54 ASN N . 26652 1 133 . 1 1 55 55 PHE H H 1 8.442 0.021 . 1 . . . . 55 PHE H . 26652 1 134 . 1 1 55 55 PHE CA C 13 55.684 0.01 . 1 . . . . 55 PHE CA . 26652 1 135 . 1 1 55 55 PHE N N 15 122.031 0.147 . 1 . . . . 55 PHE N . 26652 1 136 . 1 1 56 56 SER H H 1 8.419 0.01 . 1 . . . . 56 SER H . 26652 1 137 . 1 1 56 56 SER CA C 13 55.321 0.065 . 1 . . . . 56 SER CA . 26652 1 138 . 1 1 56 56 SER N N 15 113.898 0.008 . 1 . . . . 56 SER N . 26652 1 139 . 1 1 57 57 VAL H H 1 8.821 0.011 . 1 . . . . 57 VAL H . 26652 1 140 . 1 1 57 57 VAL CA C 13 61.746 0.074 . 1 . . . . 57 VAL CA . 26652 1 141 . 1 1 57 57 VAL N N 15 118.737 0.152 . 1 . . . . 57 VAL N . 26652 1 142 . 1 1 58 58 ALA H H 1 8.073 0.002 . 1 . . . . 58 ALA H . 26652 1 143 . 1 1 58 58 ALA CA C 13 54.787 . . 1 . . . . 58 ALA CA . 26652 1 144 . 1 1 58 58 ALA N N 15 123.959 0.007 . 1 . . . . 58 ALA N . 26652 1 145 . 1 1 59 59 GLN CA C 13 56.162 . . 1 . . . . 59 GLN CA . 26652 1 146 . 1 1 60 60 CYS H H 1 7.629 0.005 . 1 . . . . 60 CYS H . 26652 1 147 . 1 1 60 60 CYS CA C 13 57.216 . . 1 . . . . 60 CYS CA . 26652 1 148 . 1 1 60 60 CYS N N 15 116.575 0.012 . 1 . . . . 60 CYS N . 26652 1 149 . 1 1 61 61 GLN H H 1 9.014 0.006 . 1 . . . . 61 GLN H . 26652 1 150 . 1 1 61 61 GLN CA C 13 54.627 0.004 . 1 . . . . 61 GLN CA . 26652 1 151 . 1 1 61 61 GLN N N 15 120.057 0.038 . 1 . . . . 61 GLN N . 26652 1 152 . 1 1 62 62 LEU H H 1 8.817 0.004 . 1 . . . . 62 LEU H . 26652 1 153 . 1 1 62 62 LEU CA C 13 54.064 0.297 . 1 . . . . 62 LEU CA . 26652 1 154 . 1 1 62 62 LEU N N 15 125.961 0.128 . 1 . . . . 62 LEU N . 26652 1 155 . 1 1 63 63 MET H H 1 9.448 0.001 . 1 . . . . 63 MET H . 26652 1 156 . 1 1 63 63 MET CA C 13 54.623 0.008 . 1 . . . . 63 MET CA . 26652 1 157 . 1 1 63 63 MET N N 15 125.426 0.041 . 1 . . . . 63 MET N . 26652 1 158 . 1 1 64 64 LYS H H 1 8.956 0.005 . 1 . . . . 64 LYS H . 26652 1 159 . 1 1 64 64 LYS CA C 13 56.692 0.004 . 1 . . . . 64 LYS CA . 26652 1 160 . 1 1 64 64 LYS N N 15 124.579 0.044 . 1 . . . . 64 LYS N . 26652 1 161 . 1 1 65 65 THR H H 1 8.114 0.015 . 1 . . . . 65 THR H . 26652 1 162 . 1 1 65 65 THR CA C 13 59.994 0.039 . 1 . . . . 65 THR CA . 26652 1 163 . 1 1 65 65 THR N N 15 116.370 0.091 . 1 . . . . 65 THR N . 26652 1 164 . 1 1 66 66 GLU H H 1 8.372 0.001 . 1 . . . . 66 GLU H . 26652 1 165 . 1 1 66 66 GLU CA C 13 53.278 0.064 . 1 . . . . 66 GLU CA . 26652 1 166 . 1 1 66 66 GLU N N 15 119.872 0.026 . 1 . . . . 66 GLU N . 26652 1 167 . 1 1 67 67 ARG H H 1 7.773 0.003 . 1 . . . . 67 ARG H . 26652 1 168 . 1 1 67 67 ARG CA C 13 52.233 . . 1 . . . . 67 ARG CA . 26652 1 169 . 1 1 67 67 ARG N N 15 117.864 0.105 . 1 . . . . 67 ARG N . 26652 1 170 . 1 1 68 68 PRO CA C 13 63.939 . . 1 . . . . 68 PRO CA . 26652 1 171 . 1 1 69 69 ARG H H 1 7.155 0.006 . 1 . . . . 69 ARG H . 26652 1 172 . 1 1 69 69 ARG CA C 13 52.566 . . 1 . . . . 69 ARG CA . 26652 1 173 . 1 1 69 69 ARG N N 15 119.012 0.059 . 1 . . . . 69 ARG N . 26652 1 174 . 1 1 70 70 PRO CA C 13 62.978 . . 1 . . . . 70 PRO CA . 26652 1 175 . 1 1 71 71 ASN H H 1 8.910 0.001 . 1 . . . . 71 ASN H . 26652 1 176 . 1 1 71 71 ASN CA C 13 54.857 0.008 . 1 . . . . 71 ASN CA . 26652 1 177 . 1 1 71 71 ASN N N 15 113.415 0.114 . 1 . . . . 71 ASN N . 26652 1 178 . 1 1 72 72 THR H H 1 7.572 0.004 . 1 . . . . 72 THR H . 26652 1 179 . 1 1 72 72 THR CA C 13 63.287 . . 1 . . . . 72 THR CA . 26652 1 180 . 1 1 72 72 THR N N 15 116.016 0.022 . 1 . . . . 72 THR N . 26652 1 181 . 1 1 73 73 PHE H H 1 9.472 0.012 . 1 . . . . 73 PHE H . 26652 1 182 . 1 1 73 73 PHE CA C 13 56.717 0.03 . 1 . . . . 73 PHE CA . 26652 1 183 . 1 1 73 73 PHE N N 15 122.424 0.035 . 1 . . . . 73 PHE N . 26652 1 184 . 1 1 74 74 ILE H H 1 9.334 0.006 . 1 . . . . 74 ILE H . 26652 1 185 . 1 1 74 74 ILE CA C 13 59.120 0.017 . 1 . . . . 74 ILE CA . 26652 1 186 . 1 1 74 74 ILE N N 15 121.888 0.055 . 1 . . . . 74 ILE N . 26652 1 187 . 1 1 75 75 ILE H H 1 9.250 0.004 . 1 . . . . 75 ILE H . 26652 1 188 . 1 1 75 75 ILE CA C 13 59.836 . . 1 . . . . 75 ILE CA . 26652 1 189 . 1 1 75 75 ILE N N 15 123.532 0.044 . 1 . . . . 75 ILE N . 26652 1 190 . 1 1 87 87 THR CA C 13 63.521 . . 1 . . . . 87 THR CA . 26652 1 191 . 1 1 88 88 PHE H H 1 8.697 0.003 . 1 . . . . 88 PHE H . 26652 1 192 . 1 1 88 88 PHE CA C 13 56.497 0.046 . 1 . . . . 88 PHE CA . 26652 1 193 . 1 1 88 88 PHE N N 15 119.451 0.035 . 1 . . . . 88 PHE N . 26652 1 194 . 1 1 89 89 HIS H H 1 7.983 0.003 . 1 . . . . 89 HIS H . 26652 1 195 . 1 1 89 89 HIS CA C 13 54.289 0.004 . 1 . . . . 89 HIS CA . 26652 1 196 . 1 1 89 89 HIS N N 15 119.015 0.042 . 1 . . . . 89 HIS N . 26652 1 197 . 1 1 90 90 VAL H H 1 7.818 0.002 . 1 . . . . 90 VAL H . 26652 1 198 . 1 1 90 90 VAL CA C 13 62.579 0.06 . 1 . . . . 90 VAL CA . 26652 1 199 . 1 1 90 90 VAL N N 15 116.937 0.088 . 1 . . . . 90 VAL N . 26652 1 200 . 1 1 91 91 GLU H H 1 8.150 0.003 . 1 . . . . 91 GLU H . 26652 1 201 . 1 1 91 91 GLU CA C 13 56.031 . . 1 . . . . 91 GLU CA . 26652 1 202 . 1 1 91 91 GLU N N 15 120.881 0.146 . 1 . . . . 91 GLU N . 26652 1 203 . 1 1 93 93 PRO CA C 13 64.823 . . 1 . . . . 93 PRO CA . 26652 1 204 . 1 1 94 94 GLU H H 1 9.142 0.016 . 1 . . . . 94 GLU H . 26652 1 205 . 1 1 94 94 GLU CA C 13 61.337 0.094 . 1 . . . . 94 GLU CA . 26652 1 206 . 1 1 94 94 GLU N N 15 120.512 0.006 . 1 . . . . 94 GLU N . 26652 1 207 . 1 1 95 95 GLU H H 1 7.854 0.004 . 1 . . . . 95 GLU H . 26652 1 208 . 1 1 95 95 GLU CA C 13 59.096 0.036 . 1 . . . . 95 GLU CA . 26652 1 209 . 1 1 95 95 GLU N N 15 120.015 0.009 . 1 . . . . 95 GLU N . 26652 1 210 . 1 1 96 96 ARG H H 1 7.696 0.014 . 1 . . . . 96 ARG H . 26652 1 211 . 1 1 96 96 ARG CA C 13 60.747 0.055 . 1 . . . . 96 ARG CA . 26652 1 212 . 1 1 96 96 ARG N N 15 120.218 0.015 . 1 . . . . 96 ARG N . 26652 1 213 . 1 1 97 97 GLU H H 1 8.042 0.004 . 1 . . . . 97 GLU H . 26652 1 214 . 1 1 97 97 GLU CA C 13 58.697 0.014 . 1 . . . . 97 GLU CA . 26652 1 215 . 1 1 97 97 GLU N N 15 118.959 0.068 . 1 . . . . 97 GLU N . 26652 1 216 . 1 1 98 98 GLU H H 1 7.809 0.003 . 1 . . . . 98 GLU H . 26652 1 217 . 1 1 98 98 GLU CA C 13 59.646 0.023 . 1 . . . . 98 GLU CA . 26652 1 218 . 1 1 98 98 GLU N N 15 118.682 0.04 . 1 . . . . 98 GLU N . 26652 1 219 . 1 1 99 99 TRP H H 1 8.098 0.001 . 1 . . . . 99 TRP H . 26652 1 220 . 1 1 99 99 TRP HE1 H 1 11.080 . . 1 . . . . 99 TRP HE1 . 26652 1 221 . 1 1 99 99 TRP CA C 13 61.795 0.084 . 1 . . . . 99 TRP CA . 26652 1 222 . 1 1 99 99 TRP N N 15 119.920 0.032 . 1 . . . . 99 TRP N . 26652 1 223 . 1 1 99 99 TRP NE1 N 15 131.074 . . 1 . . . . 99 TRP NE1 . 26652 1 224 . 1 1 100 100 ALA H H 1 8.622 0.012 . 1 . . . . 100 ALA H . 26652 1 225 . 1 1 100 100 ALA CA C 13 54.999 0.035 . 1 . . . . 100 ALA CA . 26652 1 226 . 1 1 100 100 ALA N N 15 120.161 0.062 . 1 . . . . 100 ALA N . 26652 1 227 . 1 1 101 101 THR H H 1 8.346 0.002 . 1 . . . . 101 THR H . 26652 1 228 . 1 1 101 101 THR CA C 13 65.987 0.031 . 1 . . . . 101 THR CA . 26652 1 229 . 1 1 101 101 THR N N 15 114.011 0.135 . 1 . . . . 101 THR N . 26652 1 230 . 1 1 102 102 ALA H H 1 7.642 0.01 . 1 . . . . 102 ALA H . 26652 1 231 . 1 1 102 102 ALA CA C 13 55.708 0.057 . 1 . . . . 102 ALA CA . 26652 1 232 . 1 1 102 102 ALA N N 15 125.899 0.023 . 1 . . . . 102 ALA N . 26652 1 233 . 1 1 103 103 ILE H H 1 8.427 0.004 . 1 . . . . 103 ILE H . 26652 1 234 . 1 1 103 103 ILE CA C 13 66.104 0.052 . 1 . . . . 103 ILE CA . 26652 1 235 . 1 1 103 103 ILE N N 15 116.609 0.052 . 1 . . . . 103 ILE N . 26652 1 236 . 1 1 104 104 GLN H H 1 8.076 0.003 . 1 . . . . 104 GLN H . 26652 1 237 . 1 1 104 104 GLN CA C 13 58.654 0.096 . 1 . . . . 104 GLN CA . 26652 1 238 . 1 1 104 104 GLN N N 15 117.695 0.038 . 1 . . . . 104 GLN N . 26652 1 239 . 1 1 105 105 THR H H 1 8.206 0.014 . 1 . . . . 105 THR H . 26652 1 240 . 1 1 105 105 THR CA C 13 66.812 . . 1 . . . . 105 THR CA . 26652 1 241 . 1 1 105 105 THR N N 15 114.571 0.017 . 1 . . . . 105 THR N . 26652 1 242 . 1 1 106 106 VAL CA C 13 66.084 . . 1 . . . . 106 VAL CA . 26652 1 243 . 1 1 107 107 ALA H H 1 8.700 0.021 . 1 . . . . 107 ALA H . 26652 1 244 . 1 1 107 107 ALA CA C 13 56.331 0.004 . 1 . . . . 107 ALA CA . 26652 1 245 . 1 1 107 107 ALA N N 15 122.582 0.006 . 1 . . . . 107 ALA N . 26652 1 246 . 1 1 108 108 ASP H H 1 8.582 0.002 . 1 . . . . 108 ASP H . 26652 1 247 . 1 1 108 108 ASP CA C 13 56.010 0.005 . 1 . . . . 108 ASP CA . 26652 1 248 . 1 1 108 108 ASP N N 15 117.591 0.009 . 1 . . . . 108 ASP N . 26652 1 249 . 1 1 109 109 GLY H H 1 7.845 0.011 . 1 . . . . 109 GLY H . 26652 1 250 . 1 1 109 109 GLY CA C 13 46.379 0.032 . 1 . . . . 109 GLY CA . 26652 1 251 . 1 1 109 109 GLY N N 15 107.350 0.11 . 1 . . . . 109 GLY N . 26652 1 252 . 1 1 110 110 LEU H H 1 7.449 0.011 . 1 . . . . 110 LEU H . 26652 1 253 . 1 1 110 110 LEU CA C 13 55.505 . . 1 . . . . 110 LEU CA . 26652 1 254 . 1 1 110 110 LEU N N 15 120.006 0.149 . 1 . . . . 110 LEU N . 26652 1 255 . 1 1 111 111 LYS H H 1 7.575 0.003 . 1 . . . . 111 LYS H . 26652 1 256 . 1 1 111 111 LYS N N 15 119.512 0.032 . 1 . . . . 111 LYS N . 26652 1 257 . 1 1 112 112 ARG H H 1 7.972 0.029 . 1 . . . . 112 ARG H . 26652 1 258 . 1 1 112 112 ARG CA C 13 56.048 0.004 . 1 . . . . 112 ARG CA . 26652 1 259 . 1 1 112 112 ARG N N 15 121.072 0.026 . 1 . . . . 112 ARG N . 26652 1 260 . 1 1 113 113 GLN H H 1 7.861 0.002 . 1 . . . . 113 GLN H . 26652 1 261 . 1 1 113 113 GLN CA C 13 57.420 . . 1 . . . . 113 GLN CA . 26652 1 262 . 1 1 113 113 GLN N N 15 126.229 0.03 . 1 . . . . 113 GLN N . 26652 1 stop_ save_