data_19369 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19369 _Entry.Title ; calbindin D9k(P47M+C80) Apo form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-16 _Entry.Accession_date 2013-07-16 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Dambarudhar Hembram . 'Shiba Sankar' . 19369 2 Takahiro Haremaki . . . 19369 3 Jumpei Hamatsu . . . 19369 4 Jin Inoue . . . 19369 5 Hajime Kamoshida . . . 19369 6 Teppei Ikeya . . . 19369 7 Masaki Mishima . . . 19369 8 Tsutomu Mikawa . . . 19369 9 Nobuhiro Hayashi . . . 19369 10 Masahiro Shirakawa . . . 19369 11 Yutaka Ito . . . 19369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 19369 '15N chemical shifts' 71 19369 '1H chemical shifts' 71 19369 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-02-13 2013-07-16 original author . 19369 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19370 'calbindin D9k calcium bound-form' 19369 BMRB 19371 'calbindin D9k magnesium bound-form' 19369 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 19369 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23933251 _Citation.Full_citation . _Citation.Title 'An in-cell NMR study of monitoring stress-induced increase of cytosolic Ca2+ concentration in HeLa cells.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 438 _Citation.Journal_issue 4 _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 653 _Citation.Page_last 659 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Dambarudhar Shiba Sankar' Hembram . . . 19369 1 2 Takahiro Haremaki . . . 19369 1 3 Jumpei Hamatsu . . . 19369 1 4 Jin Inoue . . . 19369 1 5 Hajime Kamoshida . . . 19369 1 6 Teppei Ikeya . . . 19369 1 7 Masaki Mishima . . . 19369 1 8 Tsutomu Mikawa . . . 19369 1 9 Nobuhiro Hayashi . . . 19369 1 10 Masahiro Shirakawa . . . 19369 1 11 Yutaka Ito . . . 19369 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calbindin D9k' 19369 1 'cytosolic Ca2+ concentration' 19369 1 'HeLa cells' 19369 1 'In-cell NMR' 19369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19369 _Assembly.ID 1 _Assembly.Name 'calbindin D9k Apo-form' _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 9153 _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 'calbindin D9k Apo-form' 1 $calbindin_D9k_Apo-form A . yes native no no . . . 19369 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'calcium binding' 19369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calbindin_D9k_Apo-form _Entity.Sf_category entity _Entity.Sf_framecode calbindin_D9k_Apo-form _Entity.Entry_ID 19369 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calbindin_D9k_Apo-form _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 ; KSPEELKRIFEKYAAKEGDP DQLSKDELKLLIQAEFPSLL KGMNTLDDLFQELDKNGDGE VSFEEFQVLVKKISQC ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation P47M+C80 _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The DNA fragment encoding the human calbindin D9k gene containing the proline-47 to methionine (P47M) mutation and the C-terminal additional cysteine residue for the CPPTAT conjugation.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19370 . calbindin_D9k_calcium_bound-form . . . . . 100.00 77 100.00 100.00 1.84e-44 . . . . 19369 1 2 no BMRB 19371 . calbindin_D9k_magnesium_bound-form . . . . . 100.00 77 100.00 100.00 1.84e-44 . . . . 19369 1 3 no DBJ BAI46392 . "S100 calcium binding protein G [synthetic construct]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 4 no EMBL CAA46699 . "calbindin-D9k [Homo sapiens]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 5 no GB AAA35637 . "calbindin D-9k, partial [Homo sapiens]" . . . . . 97.37 79 98.65 98.65 3.81e-41 . . . . 19369 1 6 no GB AAA35638 . "calbindin D-9k [Homo sapiens]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 7 no GB AAI11918 . "S100G protein, partial [synthetic construct]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 8 no GB AAI12175 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 9 no GB EAW98916 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 10 no REF NP_004048 . "protein S100-G [Homo sapiens]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 11 no REF XP_001102900 . "PREDICTED: protein S100-G [Macaca mulatta]" . . . . . 98.68 79 97.33 98.67 2.72e-41 . . . . 19369 1 12 no REF XP_001139782 . "PREDICTED: protein S100-G [Pan troglodytes]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 13 no REF XP_002831466 . "PREDICTED: protein S100-G [Pongo abelii]" . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 14 no REF XP_003261140 . "PREDICTED: protein S100-G [Nomascus leucogenys]" . . . . . 98.68 79 97.33 97.33 7.72e-41 . . . . 19369 1 15 no SP P29377 . "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " . . . . . 98.68 79 98.67 98.67 8.05e-42 . . . . 19369 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Calcium binding' 19369 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 5 LYS . 19369 1 2 6 SER . 19369 1 3 7 PRO . 19369 1 4 8 GLU . 19369 1 5 9 GLU . 19369 1 6 10 LEU . 19369 1 7 11 LYS . 19369 1 8 12 ARG . 19369 1 9 13 ILE . 19369 1 10 14 PHE . 19369 1 11 15 GLU . 19369 1 12 16 LYS . 19369 1 13 17 TYR . 19369 1 14 18 ALA . 19369 1 15 19 ALA . 19369 1 16 20 LYS . 19369 1 17 21 GLU . 19369 1 18 22 GLY . 19369 1 19 23 ASP . 19369 1 20 24 PRO . 19369 1 21 25 ASP . 19369 1 22 26 GLN . 19369 1 23 27 LEU . 19369 1 24 28 SER . 19369 1 25 29 LYS . 19369 1 26 30 ASP . 19369 1 27 31 GLU . 19369 1 28 32 LEU . 19369 1 29 33 LYS . 19369 1 30 34 LEU . 19369 1 31 35 LEU . 19369 1 32 36 ILE . 19369 1 33 37 GLN . 19369 1 34 38 ALA . 19369 1 35 39 GLU . 19369 1 36 40 PHE . 19369 1 37 41 PRO . 19369 1 38 42 SER . 19369 1 39 43 LEU . 19369 1 40 44 LEU . 19369 1 41 45 LYS . 19369 1 42 46 GLY . 19369 1 43 47 MET . 19369 1 44 48 ASN . 19369 1 45 49 THR . 19369 1 46 50 LEU . 19369 1 47 51 ASP . 19369 1 48 52 ASP . 19369 1 49 53 LEU . 19369 1 50 54 PHE . 19369 1 51 55 GLN . 19369 1 52 56 GLU . 19369 1 53 57 LEU . 19369 1 54 58 ASP . 19369 1 55 59 LYS . 19369 1 56 60 ASN . 19369 1 57 61 GLY . 19369 1 58 62 ASP . 19369 1 59 63 GLY . 19369 1 60 64 GLU . 19369 1 61 65 VAL . 19369 1 62 66 SER . 19369 1 63 67 PHE . 19369 1 64 68 GLU . 19369 1 65 69 GLU . 19369 1 66 70 PHE . 19369 1 67 71 GLN . 19369 1 68 72 VAL . 19369 1 69 73 LEU . 19369 1 70 74 VAL . 19369 1 71 75 LYS . 19369 1 72 76 LYS . 19369 1 73 77 ILE . 19369 1 74 78 SER . 19369 1 75 79 GLN . 19369 1 76 80 CYS . 19369 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 . LYS 1 1 19369 1 . SER 2 2 19369 1 . PRO 3 3 19369 1 . GLU 4 4 19369 1 . GLU 5 5 19369 1 . LEU 6 6 19369 1 . LYS 7 7 19369 1 . ARG 8 8 19369 1 . ILE 9 9 19369 1 . PHE 10 10 19369 1 . GLU 11 11 19369 1 . LYS 12 12 19369 1 . TYR 13 13 19369 1 . ALA 14 14 19369 1 . ALA 15 15 19369 1 . LYS 16 16 19369 1 . GLU 17 17 19369 1 . GLY 18 18 19369 1 . ASP 19 19 19369 1 . PRO 20 20 19369 1 . ASP 21 21 19369 1 . GLN 22 22 19369 1 . LEU 23 23 19369 1 . SER 24 24 19369 1 . LYS 25 25 19369 1 . ASP 26 26 19369 1 . GLU 27 27 19369 1 . LEU 28 28 19369 1 . LYS 29 29 19369 1 . LEU 30 30 19369 1 . LEU 31 31 19369 1 . ILE 32 32 19369 1 . GLN 33 33 19369 1 . ALA 34 34 19369 1 . GLU 35 35 19369 1 . PHE 36 36 19369 1 . PRO 37 37 19369 1 . SER 38 38 19369 1 . LEU 39 39 19369 1 . LEU 40 40 19369 1 . LYS 41 41 19369 1 . GLY 42 42 19369 1 . MET 43 43 19369 1 . ASN 44 44 19369 1 . THR 45 45 19369 1 . LEU 46 46 19369 1 . ASP 47 47 19369 1 . ASP 48 48 19369 1 . LEU 49 49 19369 1 . PHE 50 50 19369 1 . GLN 51 51 19369 1 . GLU 52 52 19369 1 . LEU 53 53 19369 1 . ASP 54 54 19369 1 . LYS 55 55 19369 1 . ASN 56 56 19369 1 . GLY 57 57 19369 1 . ASP 58 58 19369 1 . GLY 59 59 19369 1 . GLU 60 60 19369 1 . VAL 61 61 19369 1 . SER 62 62 19369 1 . PHE 63 63 19369 1 . GLU 64 64 19369 1 . GLU 65 65 19369 1 . PHE 66 66 19369 1 . GLN 67 67 19369 1 . VAL 68 68 19369 1 . LEU 69 69 19369 1 . VAL 70 70 19369 1 . LYS 71 71 19369 1 . LYS 72 72 19369 1 . ILE 73 73 19369 1 . SER 74 74 19369 1 . GLN 75 75 19369 1 . CYS 76 76 19369 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 19369 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $calbindin_D9k_Apo-form . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19369 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 19369 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $calbindin_D9k_Apo-form . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star (DE3) pLysS' . . . . . . . . . . . . . . . pET3a . . . . . . 19369 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19369 _Sample.ID 1 _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 'calbindin D9k Apo-form' '[U-100% 13C; U-100% 15N]' . . 1 $calbindin_D9k_Apo-form . . 1.5 . . mM . . . . 19369 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19369 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19369 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 19369 _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' 0.15 . M 19369 1 pH 7.4 . pH 19369 1 pressure 1 . atm 19369 1 temperature 310 . K 19369 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 19369 _Software.ID 1 _Software.Name AZARA _Software.Version 2.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 19369 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19369 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19369 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 2.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19369 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19369 2 stop_ save_ save_QME _Software.Sf_category software _Software.Sf_framecode QME _Software.Entry_ID 19369 _Software.ID 3 _Software.Name QME _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Daniel O'Donovan and Ernest Laue' . . 19369 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19369 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19369 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19369 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19369 4 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 19369 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19369 _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 Avance . 600 . . . 19369 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 19369 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19369 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19369 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19369 1 4 '3D CBCANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19369 1 5 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19369 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19369 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19369 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19369 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19369 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19369 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 19369 _Assigned_chem_shift_list.ID 1 _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' . . . 19369 1 2 '3D HNCO' . . . 19369 1 3 '3D CBCA(CO)NH' . . . 19369 1 4 '3D CBCANH' . . . 19369 1 5 '3D HN(CA)CO' . . . 19369 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 1 1 LYS H H 1 8.337 0.004 . 1 . . . . 5 LYS H . 19369 1 2 . 1 1 1 1 LYS C C 13 176.124 0.018 . 1 . . . . 5 LYS C . 19369 1 3 . 1 1 1 1 LYS CA C 13 55.306 0.004 . 1 . . . . 5 LYS CA . 19369 1 4 . 1 1 1 1 LYS CB C 13 34.314 0.015 . 1 . . . . 5 LYS CB . 19369 1 5 . 1 1 1 1 LYS N N 15 124.106 0.030 . 1 . . . . 5 LYS N . 19369 1 6 . 1 1 2 2 SER H H 1 8.841 0.004 . 1 . . . . 6 SER H . 19369 1 7 . 1 1 2 2 SER C C 13 173.102 0.000 . 1 . . . . 6 SER C . 19369 1 8 . 1 1 2 2 SER CA C 13 56.793 0.000 . 1 . . . . 6 SER CA . 19369 1 9 . 1 1 2 2 SER CB C 13 63.285 0.000 . 1 . . . . 6 SER CB . 19369 1 10 . 1 1 2 2 SER N N 15 121.919 0.009 . 1 . . . . 6 SER N . 19369 1 11 . 1 1 3 3 PRO C C 13 179.171 0.000 . 1 . . . . 7 PRO C . 19369 1 12 . 1 1 3 3 PRO CA C 13 66.212 0.000 . 1 . . . . 7 PRO CA . 19369 1 13 . 1 1 3 3 PRO CB C 13 31.900 0.000 . 1 . . . . 7 PRO CB . 19369 1 14 . 1 1 4 4 GLU H H 1 8.553 0.002 . 1 . . . . 8 GLU H . 19369 1 15 . 1 1 4 4 GLU C C 13 179.124 0.013 . 1 . . . . 8 GLU C . 19369 1 16 . 1 1 4 4 GLU CA C 13 60.168 0.036 . 1 . . . . 8 GLU CA . 19369 1 17 . 1 1 4 4 GLU CB C 13 29.143 0.007 . 1 . . . . 8 GLU CB . 19369 1 18 . 1 1 4 4 GLU N N 15 118.985 0.006 . 1 . . . . 8 GLU N . 19369 1 19 . 1 1 5 5 GLU H H 1 7.838 0.001 . 1 . . . . 9 GLU H . 19369 1 20 . 1 1 5 5 GLU C C 13 179.497 0.010 . 1 . . . . 9 GLU C . 19369 1 21 . 1 1 5 5 GLU CA C 13 59.148 0.026 . 1 . . . . 9 GLU CA . 19369 1 22 . 1 1 5 5 GLU CB C 13 30.177 0.007 . 1 . . . . 9 GLU CB . 19369 1 23 . 1 1 5 5 GLU N N 15 123.183 0.007 . 1 . . . . 9 GLU N . 19369 1 24 . 1 1 6 6 LEU H H 1 8.540 0.003 . 1 . . . . 10 LEU H . 19369 1 25 . 1 1 6 6 LEU C C 13 178.829 0.005 . 1 . . . . 10 LEU C . 19369 1 26 . 1 1 6 6 LEU CA C 13 58.398 0.005 . 1 . . . . 10 LEU CA . 19369 1 27 . 1 1 6 6 LEU CB C 13 42.056 0.005 . 1 . . . . 10 LEU CB . 19369 1 28 . 1 1 6 6 LEU N N 15 120.806 0.008 . 1 . . . . 10 LEU N . 19369 1 29 . 1 1 7 7 LYS H H 1 8.205 0.002 . 1 . . . . 11 LYS H . 19369 1 30 . 1 1 7 7 LYS C C 13 177.693 0.004 . 1 . . . . 11 LYS C . 19369 1 31 . 1 1 7 7 LYS CA C 13 59.582 0.076 . 1 . . . . 11 LYS CA . 19369 1 32 . 1 1 7 7 LYS CB C 13 31.992 0.004 . 1 . . . . 11 LYS CB . 19369 1 33 . 1 1 7 7 LYS N N 15 122.090 0.015 . 1 . . . . 11 LYS N . 19369 1 34 . 1 1 8 8 ARG H H 1 7.580 0.001 . 1 . . . . 12 ARG H . 19369 1 35 . 1 1 8 8 ARG C C 13 179.877 0.000 . 1 . . . . 12 ARG C . 19369 1 36 . 1 1 8 8 ARG CA C 13 59.433 0.021 . 1 . . . . 12 ARG CA . 19369 1 37 . 1 1 8 8 ARG CB C 13 30.420 0.014 . 1 . . . . 12 ARG CB . 19369 1 38 . 1 1 8 8 ARG N N 15 119.970 0.015 . 1 . . . . 12 ARG N . 19369 1 39 . 1 1 9 9 ILE H H 1 8.008 0.001 . 1 . . . . 13 ILE H . 19369 1 40 . 1 1 9 9 ILE C C 13 176.768 0.000 . 1 . . . . 13 ILE C . 19369 1 41 . 1 1 9 9 ILE CA C 13 65.509 0.099 . 1 . . . . 13 ILE CA . 19369 1 42 . 1 1 9 9 ILE CB C 13 38.895 0.035 . 1 . . . . 13 ILE CB . 19369 1 43 . 1 1 9 9 ILE N N 15 121.232 0.006 . 1 . . . . 13 ILE N . 19369 1 44 . 1 1 10 10 PHE H H 1 8.504 0.002 . 1 . . . . 14 PHE H . 19369 1 45 . 1 1 10 10 PHE C C 13 176.961 0.007 . 1 . . . . 14 PHE C . 19369 1 46 . 1 1 10 10 PHE CA C 13 62.869 0.016 . 1 . . . . 14 PHE CA . 19369 1 47 . 1 1 10 10 PHE CB C 13 40.140 0.048 . 1 . . . . 14 PHE CB . 19369 1 48 . 1 1 10 10 PHE N N 15 121.811 0.023 . 1 . . . . 14 PHE N . 19369 1 49 . 1 1 11 11 GLU H H 1 8.707 0.002 . 1 . . . . 15 GLU H . 19369 1 50 . 1 1 11 11 GLU C C 13 178.935 0.007 . 1 . . . . 15 GLU C . 19369 1 51 . 1 1 11 11 GLU CA C 13 59.613 0.017 . 1 . . . . 15 GLU CA . 19369 1 52 . 1 1 11 11 GLU CB C 13 29.896 0.022 . 1 . . . . 15 GLU CB . 19369 1 53 . 1 1 11 11 GLU N N 15 118.250 0.007 . 1 . . . . 15 GLU N . 19369 1 54 . 1 1 12 12 LYS H H 1 7.547 0.008 . 1 . . . . 16 LYS H . 19369 1 55 . 1 1 12 12 LYS C C 13 177.919 0.021 . 1 . . . . 16 LYS C . 19369 1 56 . 1 1 12 12 LYS CA C 13 59.081 0.063 . 1 . . . . 16 LYS CA . 19369 1 57 . 1 1 12 12 LYS CB C 13 32.289 0.004 . 1 . . . . 16 LYS CB . 19369 1 58 . 1 1 12 12 LYS N N 15 120.520 0.049 . 1 . . . . 16 LYS N . 19369 1 59 . 1 1 13 13 TYR H H 1 7.274 0.003 . 1 . . . . 17 TYR H . 19369 1 60 . 1 1 13 13 TYR C C 13 178.155 0.009 . 1 . . . . 17 TYR C . 19369 1 61 . 1 1 13 13 TYR CA C 13 60.811 0.082 . 1 . . . . 17 TYR CA . 19369 1 62 . 1 1 13 13 TYR CB C 13 39.775 0.008 . 1 . . . . 17 TYR CB . 19369 1 63 . 1 1 13 13 TYR N N 15 117.655 0.010 . 1 . . . . 17 TYR N . 19369 1 64 . 1 1 14 14 ALA H H 1 8.897 0.003 . 1 . . . . 18 ALA H . 19369 1 65 . 1 1 14 14 ALA C C 13 178.020 0.028 . 1 . . . . 18 ALA C . 19369 1 66 . 1 1 14 14 ALA CA C 13 54.769 0.006 . 1 . . . . 18 ALA CA . 19369 1 67 . 1 1 14 14 ALA CB C 13 19.022 0.013 . 1 . . . . 18 ALA CB . 19369 1 68 . 1 1 14 14 ALA N N 15 126.576 0.004 . 1 . . . . 18 ALA N . 19369 1 69 . 1 1 15 15 ALA H H 1 7.133 0.002 . 1 . . . . 19 ALA H . 19369 1 70 . 1 1 15 15 ALA C C 13 178.787 0.005 . 1 . . . . 19 ALA C . 19369 1 71 . 1 1 15 15 ALA CA C 13 53.002 0.038 . 1 . . . . 19 ALA CA . 19369 1 72 . 1 1 15 15 ALA CB C 13 19.030 0.000 . 1 . . . . 19 ALA CB . 19369 1 73 . 1 1 15 15 ALA N N 15 116.131 0.009 . 1 . . . . 19 ALA N . 19369 1 74 . 1 1 16 16 LYS H H 1 7.021 0.001 . 1 . . . . 20 LYS H . 19369 1 75 . 1 1 16 16 LYS C C 13 176.467 0.006 . 1 . . . . 20 LYS C . 19369 1 76 . 1 1 16 16 LYS CA C 13 59.437 0.021 . 1 . . . . 20 LYS CA . 19369 1 77 . 1 1 16 16 LYS CB C 13 33.054 0.022 . 1 . . . . 20 LYS CB . 19369 1 78 . 1 1 16 16 LYS N N 15 117.824 0.009 . 1 . . . . 20 LYS N . 19369 1 79 . 1 1 17 17 GLU H H 1 7.586 0.002 . 1 . . . . 21 GLU H . 19369 1 80 . 1 1 17 17 GLU C C 13 174.982 0.027 . 1 . . . . 21 GLU C . 19369 1 81 . 1 1 17 17 GLU CA C 13 55.010 0.002 . 1 . . . . 21 GLU CA . 19369 1 82 . 1 1 17 17 GLU CB C 13 32.762 0.000 . 1 . . . . 21 GLU CB . 19369 1 83 . 1 1 17 17 GLU N N 15 116.683 0.013 . 1 . . . . 21 GLU N . 19369 1 84 . 1 1 18 18 GLY H H 1 8.373 0.002 . 1 . . . . 22 GLY H . 19369 1 85 . 1 1 18 18 GLY C C 13 174.356 0.028 . 1 . . . . 22 GLY C . 19369 1 86 . 1 1 18 18 GLY CA C 13 45.945 0.001 . 1 . . . . 22 GLY CA . 19369 1 87 . 1 1 18 18 GLY N N 15 110.589 0.011 . 1 . . . . 22 GLY N . 19369 1 88 . 1 1 19 19 ASP H H 1 8.687 0.007 . 1 . . . . 23 ASP H . 19369 1 89 . 1 1 19 19 ASP C C 13 176.711 0.000 . 1 . . . . 23 ASP C . 19369 1 90 . 1 1 19 19 ASP CA C 13 52.163 0.000 . 1 . . . . 23 ASP CA . 19369 1 91 . 1 1 19 19 ASP CB C 13 41.861 0.000 . 1 . . . . 23 ASP CB . 19369 1 92 . 1 1 19 19 ASP N N 15 129.117 0.058 . 1 . . . . 23 ASP N . 19369 1 93 . 1 1 20 20 PRO C C 13 175.164 0.000 . 1 . . . . 24 PRO C . 19369 1 94 . 1 1 20 20 PRO CA C 13 64.034 0.000 . 1 . . . . 24 PRO CA . 19369 1 95 . 1 1 20 20 PRO CB C 13 31.475 0.000 . 1 . . . . 24 PRO CB . 19369 1 96 . 1 1 21 21 ASP H H 1 8.498 0.003 . 1 . . . . 25 ASP H . 19369 1 97 . 1 1 21 21 ASP C C 13 175.509 0.031 . 1 . . . . 25 ASP C . 19369 1 98 . 1 1 21 21 ASP CA C 13 53.483 0.005 . 1 . . . . 25 ASP CA . 19369 1 99 . 1 1 21 21 ASP CB C 13 41.986 0.037 . 1 . . . . 25 ASP CB . 19369 1 100 . 1 1 21 21 ASP N N 15 118.340 0.015 . 1 . . . . 25 ASP N . 19369 1 101 . 1 1 22 22 GLN H H 1 7.596 0.002 . 1 . . . . 26 GLN H . 19369 1 102 . 1 1 22 22 GLN C C 13 173.346 0.000 . 1 . . . . 26 GLN C . 19369 1 103 . 1 1 22 22 GLN CA C 13 54.460 0.000 . 1 . . . . 26 GLN CA . 19369 1 104 . 1 1 22 22 GLN CB C 13 33.574 0.007 . 1 . . . . 26 GLN CB . 19369 1 105 . 1 1 22 22 GLN N N 15 119.321 0.025 . 1 . . . . 26 GLN N . 19369 1 106 . 1 1 23 23 LEU H H 1 8.830 0.004 . 1 . . . . 27 LEU H . 19369 1 107 . 1 1 23 23 LEU C C 13 175.966 0.023 . 1 . . . . 27 LEU C . 19369 1 108 . 1 1 23 23 LEU CA C 13 52.973 0.037 . 1 . . . . 27 LEU CA . 19369 1 109 . 1 1 23 23 LEU CB C 13 46.337 0.065 . 1 . . . . 27 LEU CB . 19369 1 110 . 1 1 23 23 LEU N N 15 122.854 0.017 . 1 . . . . 27 LEU N . 19369 1 111 . 1 1 24 24 SER H H 1 8.628 0.013 . 1 . . . . 28 SER H . 19369 1 112 . 1 1 24 24 SER C C 13 175.133 0.009 . 1 . . . . 28 SER C . 19369 1 113 . 1 1 24 24 SER CA C 13 57.609 0.019 . 1 . . . . 28 SER CA . 19369 1 114 . 1 1 24 24 SER CB C 13 65.125 0.013 . 1 . . . . 28 SER CB . 19369 1 115 . 1 1 24 24 SER N N 15 122.291 0.025 . 1 . . . . 28 SER N . 19369 1 116 . 1 1 25 25 LYS H H 1 8.541 0.003 . 1 . . . . 29 LYS H . 19369 1 117 . 1 1 25 25 LYS C C 13 178.152 0.036 . 1 . . . . 29 LYS C . 19369 1 118 . 1 1 25 25 LYS CA C 13 60.699 0.030 . 1 . . . . 29 LYS CA . 19369 1 119 . 1 1 25 25 LYS CB C 13 31.954 0.014 . 1 . . . . 29 LYS CB . 19369 1 120 . 1 1 25 25 LYS N N 15 123.546 0.024 . 1 . . . . 29 LYS N . 19369 1 121 . 1 1 26 26 ASP H H 1 8.220 0.006 . 1 . . . . 30 ASP H . 19369 1 122 . 1 1 26 26 ASP C C 13 179.207 0.009 . 1 . . . . 30 ASP C . 19369 1 123 . 1 1 26 26 ASP CA C 13 57.634 0.021 . 1 . . . . 30 ASP CA . 19369 1 124 . 1 1 26 26 ASP CB C 13 40.557 0.024 . 1 . . . . 30 ASP CB . 19369 1 125 . 1 1 26 26 ASP N N 15 118.787 0.027 . 1 . . . . 30 ASP N . 19369 1 126 . 1 1 27 27 GLU H H 1 7.618 0.002 . 1 . . . . 31 GLU H . 19369 1 127 . 1 1 27 27 GLU C C 13 178.485 0.008 . 1 . . . . 31 GLU C . 19369 1 128 . 1 1 27 27 GLU CA C 13 58.694 0.018 . 1 . . . . 31 GLU CA . 19369 1 129 . 1 1 27 27 GLU CB C 13 30.043 0.039 . 1 . . . . 31 GLU CB . 19369 1 130 . 1 1 27 27 GLU N N 15 122.477 0.006 . 1 . . . . 31 GLU N . 19369 1 131 . 1 1 28 28 LEU H H 1 8.479 0.002 . 1 . . . . 32 LEU H . 19369 1 132 . 1 1 28 28 LEU C C 13 177.969 0.001 . 1 . . . . 32 LEU C . 19369 1 133 . 1 1 28 28 LEU CA C 13 57.900 0.028 . 1 . . . . 32 LEU CA . 19369 1 134 . 1 1 28 28 LEU CB C 13 41.075 0.000 . 1 . . . . 32 LEU CB . 19369 1 135 . 1 1 28 28 LEU N N 15 122.949 0.068 . 1 . . . . 32 LEU N . 19369 1 136 . 1 1 29 29 LYS H H 1 7.761 0.006 . 1 . . . . 33 LYS H . 19369 1 137 . 1 1 29 29 LYS C C 13 178.403 0.004 . 1 . . . . 33 LYS C . 19369 1 138 . 1 1 29 29 LYS CA C 13 60.950 0.023 . 1 . . . . 33 LYS CA . 19369 1 139 . 1 1 29 29 LYS CB C 13 32.296 0.014 . 1 . . . . 33 LYS CB . 19369 1 140 . 1 1 29 29 LYS N N 15 119.661 0.059 . 1 . . . . 33 LYS N . 19369 1 141 . 1 1 30 30 LEU H H 1 7.064 0.002 . 1 . . . . 34 LEU H . 19369 1 142 . 1 1 30 30 LEU C C 13 178.862 0.014 . 1 . . . . 34 LEU C . 19369 1 143 . 1 1 30 30 LEU CA C 13 58.004 0.029 . 1 . . . . 34 LEU CA . 19369 1 144 . 1 1 30 30 LEU CB C 13 41.336 0.024 . 1 . . . . 34 LEU CB . 19369 1 145 . 1 1 30 30 LEU N N 15 120.700 0.017 . 1 . . . . 34 LEU N . 19369 1 146 . 1 1 31 31 LEU H H 1 8.159 0.003 . 1 . . . . 35 LEU H . 19369 1 147 . 1 1 31 31 LEU C C 13 179.459 0.000 . 1 . . . . 35 LEU C . 19369 1 148 . 1 1 31 31 LEU CA C 13 59.185 0.028 . 1 . . . . 35 LEU CA . 19369 1 149 . 1 1 31 31 LEU CB C 13 42.294 0.031 . 1 . . . . 35 LEU CB . 19369 1 150 . 1 1 31 31 LEU N N 15 124.436 0.008 . 1 . . . . 35 LEU N . 19369 1 151 . 1 1 32 32 ILE H H 1 8.473 0.003 . 1 . . . . 36 ILE H . 19369 1 152 . 1 1 32 32 ILE C C 13 177.400 0.008 . 1 . . . . 36 ILE C . 19369 1 153 . 1 1 32 32 ILE CA C 13 65.334 0.001 . 1 . . . . 36 ILE CA . 19369 1 154 . 1 1 32 32 ILE CB C 13 37.170 0.006 . 1 . . . . 36 ILE CB . 19369 1 155 . 1 1 32 32 ILE N N 15 121.786 0.026 . 1 . . . . 36 ILE N . 19369 1 156 . 1 1 33 33 GLN H H 1 7.634 0.001 . 1 . . . . 37 GLN H . 19369 1 157 . 1 1 33 33 GLN C C 13 176.913 0.007 . 1 . . . . 37 GLN C . 19369 1 158 . 1 1 33 33 GLN CA C 13 59.136 0.027 . 1 . . . . 37 GLN CA . 19369 1 159 . 1 1 33 33 GLN CB C 13 29.384 0.021 . 1 . . . . 37 GLN CB . 19369 1 160 . 1 1 33 33 GLN N N 15 117.711 0.005 . 1 . . . . 37 GLN N . 19369 1 161 . 1 1 34 34 ALA H H 1 7.891 0.002 . 1 . . . . 38 ALA H . 19369 1 162 . 1 1 34 34 ALA C C 13 180.117 0.000 . 1 . . . . 38 ALA C . 19369 1 163 . 1 1 34 34 ALA CA C 13 54.264 0.024 . 1 . . . . 38 ALA CA . 19369 1 164 . 1 1 34 34 ALA CB C 13 20.197 0.096 . 1 . . . . 38 ALA CB . 19369 1 165 . 1 1 34 34 ALA N N 15 119.646 0.016 . 1 . . . . 38 ALA N . 19369 1 166 . 1 1 35 35 GLU H H 1 8.581 0.002 . 1 . . . . 39 GLU H . 19369 1 167 . 1 1 35 35 GLU C C 13 176.747 0.028 . 1 . . . . 39 GLU C . 19369 1 168 . 1 1 35 35 GLU CA C 13 56.020 0.035 . 1 . . . . 39 GLU CA . 19369 1 169 . 1 1 35 35 GLU CB C 13 30.200 0.007 . 1 . . . . 39 GLU CB . 19369 1 170 . 1 1 35 35 GLU N N 15 114.752 0.002 . 1 . . . . 39 GLU N . 19369 1 171 . 1 1 36 36 PHE H H 1 8.131 0.005 . 1 . . . . 40 PHE H . 19369 1 172 . 1 1 36 36 PHE C C 13 173.455 0.000 . 1 . . . . 40 PHE C . 19369 1 173 . 1 1 36 36 PHE CA C 13 55.011 0.000 . 1 . . . . 40 PHE CA . 19369 1 174 . 1 1 36 36 PHE CB C 13 40.031 0.000 . 1 . . . . 40 PHE CB . 19369 1 175 . 1 1 36 36 PHE N N 15 118.746 0.024 . 1 . . . . 40 PHE N . 19369 1 176 . 1 1 37 37 PRO CA C 13 65.408 0.000 . 1 . . . . 41 PRO CA . 19369 1 177 . 1 1 37 37 PRO CB C 13 31.206 0.000 . 1 . . . . 41 PRO CB . 19369 1 178 . 1 1 38 38 SER H H 1 8.264 0.001 . 1 . . . . 42 SER H . 19369 1 179 . 1 1 38 38 SER C C 13 175.781 0.000 . 1 . . . . 42 SER C . 19369 1 180 . 1 1 38 38 SER CA C 13 60.476 0.020 . 1 . . . . 42 SER CA . 19369 1 181 . 1 1 38 38 SER CB C 13 62.555 0.005 . 1 . . . . 42 SER CB . 19369 1 182 . 1 1 38 38 SER N N 15 115.482 0.009 . 1 . . . . 42 SER N . 19369 1 183 . 1 1 39 39 LEU H H 1 7.924 0.007 . 1 . . . . 43 LEU H . 19369 1 184 . 1 1 39 39 LEU C C 13 177.453 0.002 . 1 . . . . 43 LEU C . 19369 1 185 . 1 1 39 39 LEU CA C 13 55.828 0.028 . 1 . . . . 43 LEU CA . 19369 1 186 . 1 1 39 39 LEU CB C 13 41.750 0.039 . 1 . . . . 43 LEU CB . 19369 1 187 . 1 1 39 39 LEU N N 15 123.212 0.022 . 1 . . . . 43 LEU N . 19369 1 188 . 1 1 40 40 LEU H H 1 7.460 0.002 . 1 . . . . 44 LEU H . 19369 1 189 . 1 1 40 40 LEU C C 13 177.660 0.018 . 1 . . . . 44 LEU C . 19369 1 190 . 1 1 40 40 LEU CA C 13 55.799 0.008 . 1 . . . . 44 LEU CA . 19369 1 191 . 1 1 40 40 LEU CB C 13 41.574 0.018 . 1 . . . . 44 LEU CB . 19369 1 192 . 1 1 40 40 LEU N N 15 120.109 0.012 . 1 . . . . 44 LEU N . 19369 1 193 . 1 1 41 41 LYS H H 1 7.767 0.004 . 1 . . . . 45 LYS H . 19369 1 194 . 1 1 41 41 LYS C C 13 177.188 0.002 . 1 . . . . 45 LYS C . 19369 1 195 . 1 1 41 41 LYS CA C 13 57.286 0.012 . 1 . . . . 45 LYS CA . 19369 1 196 . 1 1 41 41 LYS CB C 13 32.467 0.030 . 1 . . . . 45 LYS CB . 19369 1 197 . 1 1 41 41 LYS N N 15 121.540 0.031 . 1 . . . . 45 LYS N . 19369 1 198 . 1 1 42 42 GLY H H 1 8.095 0.008 . 1 . . . . 46 GLY H . 19369 1 199 . 1 1 42 42 GLY CA C 13 45.371 0.072 . 1 . . . . 46 GLY CA . 19369 1 200 . 1 1 42 42 GLY N N 15 110.393 0.080 . 1 . . . . 46 GLY N . 19369 1 201 . 1 1 44 44 ASN C C 13 175.746 0.000 . 1 . . . . 48 ASN C . 19369 1 202 . 1 1 44 44 ASN CA C 13 54.703 0.000 . 1 . . . . 48 ASN CA . 19369 1 203 . 1 1 44 44 ASN CB C 13 38.725 0.000 . 1 . . . . 48 ASN CB . 19369 1 204 . 1 1 45 45 THR H H 1 7.808 0.002 . 1 . . . . 49 THR H . 19369 1 205 . 1 1 45 45 THR C C 13 175.335 0.031 . 1 . . . . 49 THR C . 19369 1 206 . 1 1 45 45 THR CA C 13 62.552 0.023 . 1 . . . . 49 THR CA . 19369 1 207 . 1 1 45 45 THR CB C 13 70.056 0.019 . 1 . . . . 49 THR CB . 19369 1 208 . 1 1 45 45 THR N N 15 114.062 0.010 . 1 . . . . 49 THR N . 19369 1 209 . 1 1 46 46 LEU H H 1 8.096 0.007 . 1 . . . . 50 LEU H . 19369 1 210 . 1 1 46 46 LEU C C 13 177.733 0.016 . 1 . . . . 50 LEU C . 19369 1 211 . 1 1 46 46 LEU CA C 13 57.573 0.018 . 1 . . . . 50 LEU CA . 19369 1 212 . 1 1 46 46 LEU CB C 13 41.670 0.057 . 1 . . . . 50 LEU CB . 19369 1 213 . 1 1 46 46 LEU N N 15 123.735 0.020 . 1 . . . . 50 LEU N . 19369 1 214 . 1 1 47 47 ASP H H 1 8.016 0.004 . 1 . . . . 51 ASP H . 19369 1 215 . 1 1 47 47 ASP C C 13 178.631 0.006 . 1 . . . . 51 ASP C . 19369 1 216 . 1 1 47 47 ASP CA C 13 57.883 0.003 . 1 . . . . 51 ASP CA . 19369 1 217 . 1 1 47 47 ASP CB C 13 40.417 0.038 . 1 . . . . 51 ASP CB . 19369 1 218 . 1 1 47 47 ASP N N 15 119.815 0.003 . 1 . . . . 51 ASP N . 19369 1 219 . 1 1 48 48 ASP H H 1 7.875 0.006 . 1 . . . . 52 ASP H . 19369 1 220 . 1 1 48 48 ASP C C 13 178.663 0.062 . 1 . . . . 52 ASP C . 19369 1 221 . 1 1 48 48 ASP CA C 13 57.246 0.054 . 1 . . . . 52 ASP CA . 19369 1 222 . 1 1 48 48 ASP CB C 13 40.504 0.030 . 1 . . . . 52 ASP CB . 19369 1 223 . 1 1 48 48 ASP N N 15 121.396 0.041 . 1 . . . . 52 ASP N . 19369 1 224 . 1 1 49 49 LEU H H 1 7.764 0.006 . 1 . . . . 53 LEU H . 19369 1 225 . 1 1 49 49 LEU C C 13 178.922 0.002 . 1 . . . . 53 LEU C . 19369 1 226 . 1 1 49 49 LEU CA C 13 57.580 0.007 . 1 . . . . 53 LEU CA . 19369 1 227 . 1 1 49 49 LEU CB C 13 42.062 0.000 . 1 . . . . 53 LEU CB . 19369 1 228 . 1 1 49 49 LEU N N 15 122.815 0.036 . 1 . . . . 53 LEU N . 19369 1 229 . 1 1 50 50 PHE H H 1 8.391 0.002 . 1 . . . . 54 PHE H . 19369 1 230 . 1 1 50 50 PHE C C 13 177.649 0.000 . 1 . . . . 54 PHE C . 19369 1 231 . 1 1 50 50 PHE CA C 13 60.441 0.008 . 1 . . . . 54 PHE CA . 19369 1 232 . 1 1 50 50 PHE CB C 13 38.286 0.023 . 1 . . . . 54 PHE CB . 19369 1 233 . 1 1 50 50 PHE N N 15 119.667 0.006 . 1 . . . . 54 PHE N . 19369 1 234 . 1 1 51 51 GLN H H 1 7.833 0.001 . 1 . . . . 55 GLN H . 19369 1 235 . 1 1 51 51 GLN C C 13 178.163 0.002 . 1 . . . . 55 GLN C . 19369 1 236 . 1 1 51 51 GLN CA C 13 58.906 0.003 . 1 . . . . 55 GLN CA . 19369 1 237 . 1 1 51 51 GLN CB C 13 28.608 0.013 . 1 . . . . 55 GLN CB . 19369 1 238 . 1 1 51 51 GLN N N 15 119.946 0.009 . 1 . . . . 55 GLN N . 19369 1 239 . 1 1 52 52 GLU H H 1 7.659 0.008 . 1 . . . . 56 GLU H . 19369 1 240 . 1 1 52 52 GLU C C 13 177.929 0.004 . 1 . . . . 56 GLU C . 19369 1 241 . 1 1 52 52 GLU CA C 13 58.397 0.025 . 1 . . . . 56 GLU CA . 19369 1 242 . 1 1 52 52 GLU CB C 13 29.755 0.000 . 1 . . . . 56 GLU CB . 19369 1 243 . 1 1 52 52 GLU N N 15 119.998 0.063 . 1 . . . . 56 GLU N . 19369 1 244 . 1 1 53 53 LEU H H 1 7.552 0.009 . 1 . . . . 57 LEU H . 19369 1 245 . 1 1 53 53 LEU C C 13 177.469 0.015 . 1 . . . . 57 LEU C . 19369 1 246 . 1 1 53 53 LEU CA C 13 55.847 0.011 . 1 . . . . 57 LEU CA . 19369 1 247 . 1 1 53 53 LEU CB C 13 42.393 0.035 . 1 . . . . 57 LEU CB . 19369 1 248 . 1 1 53 53 LEU N N 15 120.394 0.018 . 1 . . . . 57 LEU N . 19369 1 249 . 1 1 54 54 ASP H H 1 8.000 0.003 . 1 . . . . 58 ASP H . 19369 1 250 . 1 1 54 54 ASP C C 13 177.099 0.006 . 1 . . . . 58 ASP C . 19369 1 251 . 1 1 54 54 ASP CA C 13 55.023 0.000 . 1 . . . . 58 ASP CA . 19369 1 252 . 1 1 54 54 ASP CB C 13 40.267 0.004 . 1 . . . . 58 ASP CB . 19369 1 253 . 1 1 54 54 ASP N N 15 120.912 0.059 . 1 . . . . 58 ASP N . 19369 1 254 . 1 1 55 55 LYS H H 1 7.881 0.001 . 1 . . . . 59 LYS H . 19369 1 255 . 1 1 55 55 LYS C C 13 177.146 0.055 . 1 . . . . 59 LYS C . 19369 1 256 . 1 1 55 55 LYS CA C 13 57.350 0.002 . 1 . . . . 59 LYS CA . 19369 1 257 . 1 1 55 55 LYS CB C 13 32.870 0.030 . 1 . . . . 59 LYS CB . 19369 1 258 . 1 1 55 55 LYS N N 15 122.474 0.035 . 1 . . . . 59 LYS N . 19369 1 259 . 1 1 56 56 ASN H H 1 8.197 0.003 . 1 . . . . 60 ASN H . 19369 1 260 . 1 1 56 56 ASN C C 13 176.010 0.013 . 1 . . . . 60 ASN C . 19369 1 261 . 1 1 56 56 ASN CA C 13 53.352 0.013 . 1 . . . . 60 ASN CA . 19369 1 262 . 1 1 56 56 ASN CB C 13 39.080 0.075 . 1 . . . . 60 ASN CB . 19369 1 263 . 1 1 56 56 ASN N N 15 118.947 0.019 . 1 . . . . 60 ASN N . 19369 1 264 . 1 1 57 57 GLY H H 1 8.040 0.005 . 1 . . . . 61 GLY H . 19369 1 265 . 1 1 57 57 GLY C C 13 174.292 0.000 . 1 . . . . 61 GLY C . 19369 1 266 . 1 1 57 57 GLY CA C 13 46.193 0.025 . 1 . . . . 61 GLY CA . 19369 1 267 . 1 1 57 57 GLY N N 15 111.086 0.054 . 1 . . . . 61 GLY N . 19369 1 268 . 1 1 58 58 ASP H H 1 8.304 0.006 . 1 . . . . 62 ASP H . 19369 1 269 . 1 1 58 58 ASP C C 13 176.962 0.050 . 1 . . . . 62 ASP C . 19369 1 270 . 1 1 58 58 ASP CA C 13 54.243 0.017 . 1 . . . . 62 ASP CA . 19369 1 271 . 1 1 58 58 ASP CB C 13 41.337 0.019 . 1 . . . . 62 ASP CB . 19369 1 272 . 1 1 58 58 ASP N N 15 122.255 0.030 . 1 . . . . 62 ASP N . 19369 1 273 . 1 1 59 59 GLY H H 1 8.858 0.002 . 1 . . . . 63 GLY H . 19369 1 274 . 1 1 59 59 GLY C C 13 173.429 0.019 . 1 . . . . 63 GLY C . 19369 1 275 . 1 1 59 59 GLY CA C 13 45.921 0.002 . 1 . . . . 63 GLY CA . 19369 1 276 . 1 1 59 59 GLY N N 15 111.498 0.013 . 1 . . . . 63 GLY N . 19369 1 277 . 1 1 60 60 GLU H H 1 7.977 0.001 . 1 . . . . 64 GLU H . 19369 1 278 . 1 1 60 60 GLU C C 13 175.517 0.005 . 1 . . . . 64 GLU C . 19369 1 279 . 1 1 60 60 GLU CA C 13 55.501 0.019 . 1 . . . . 64 GLU CA . 19369 1 280 . 1 1 60 60 GLU CB C 13 32.250 0.003 . 1 . . . . 64 GLU CB . 19369 1 281 . 1 1 60 60 GLU N N 15 121.215 0.005 . 1 . . . . 64 GLU N . 19369 1 282 . 1 1 61 61 VAL H H 1 9.011 0.003 . 1 . . . . 65 VAL H . 19369 1 283 . 1 1 61 61 VAL C C 13 175.210 0.021 . 1 . . . . 65 VAL C . 19369 1 284 . 1 1 61 61 VAL CA C 13 60.670 0.017 . 1 . . . . 65 VAL CA . 19369 1 285 . 1 1 61 61 VAL CB C 13 34.860 0.003 . 1 . . . . 65 VAL CB . 19369 1 286 . 1 1 61 61 VAL N N 15 118.360 0.017 . 1 . . . . 65 VAL N . 19369 1 287 . 1 1 62 62 SER H H 1 8.667 0.003 . 1 . . . . 66 SER H . 19369 1 288 . 1 1 62 62 SER C C 13 175.331 0.015 . 1 . . . . 66 SER C . 19369 1 289 . 1 1 62 62 SER CA C 13 57.059 0.030 . 1 . . . . 66 SER CA . 19369 1 290 . 1 1 62 62 SER CB C 13 66.607 0.038 . 1 . . . . 66 SER CB . 19369 1 291 . 1 1 62 62 SER N N 15 121.658 0.053 . 1 . . . . 66 SER N . 19369 1 292 . 1 1 63 63 PHE H H 1 9.315 0.002 . 1 . . . . 67 PHE H . 19369 1 293 . 1 1 63 63 PHE C C 13 177.258 0.003 . 1 . . . . 67 PHE C . 19369 1 294 . 1 1 63 63 PHE CA C 13 61.419 0.002 . 1 . . . . 67 PHE CA . 19369 1 295 . 1 1 63 63 PHE CB C 13 38.402 0.010 . 1 . . . . 67 PHE CB . 19369 1 296 . 1 1 63 63 PHE N N 15 124.322 0.003 . 1 . . . . 67 PHE N . 19369 1 297 . 1 1 64 64 GLU H H 1 8.519 0.001 . 1 . . . . 68 GLU H . 19369 1 298 . 1 1 64 64 GLU C C 13 179.402 0.011 . 1 . . . . 68 GLU C . 19369 1 299 . 1 1 64 64 GLU CA C 13 60.327 0.080 . 1 . . . . 68 GLU CA . 19369 1 300 . 1 1 64 64 GLU CB C 13 29.044 0.026 . 1 . . . . 68 GLU CB . 19369 1 301 . 1 1 64 64 GLU N N 15 120.090 0.009 . 1 . . . . 68 GLU N . 19369 1 302 . 1 1 65 65 GLU H H 1 7.349 0.003 . 1 . . . . 69 GLU H . 19369 1 303 . 1 1 65 65 GLU C C 13 178.798 0.076 . 1 . . . . 69 GLU C . 19369 1 304 . 1 1 65 65 GLU CA C 13 59.082 0.065 . 1 . . . . 69 GLU CA . 19369 1 305 . 1 1 65 65 GLU CB C 13 30.250 0.078 . 1 . . . . 69 GLU CB . 19369 1 306 . 1 1 65 65 GLU N N 15 120.627 0.011 . 1 . . . . 69 GLU N . 19369 1 307 . 1 1 66 66 PHE H H 1 8.610 0.010 . 1 . . . . 70 PHE H . 19369 1 308 . 1 1 66 66 PHE C C 13 175.712 0.003 . 1 . . . . 70 PHE C . 19369 1 309 . 1 1 66 66 PHE CA C 13 60.736 0.023 . 1 . . . . 70 PHE CA . 19369 1 310 . 1 1 66 66 PHE CB C 13 39.470 0.009 . 1 . . . . 70 PHE CB . 19369 1 311 . 1 1 66 66 PHE N N 15 123.331 0.107 . 1 . . . . 70 PHE N . 19369 1 312 . 1 1 67 67 GLN H H 1 8.035 0.003 . 1 . . . . 71 GLN H . 19369 1 313 . 1 1 67 67 GLN C C 13 178.123 0.000 . 1 . . . . 71 GLN C . 19369 1 314 . 1 1 67 67 GLN CA C 13 59.926 0.017 . 1 . . . . 71 GLN CA . 19369 1 315 . 1 1 67 67 GLN CB C 13 29.421 0.025 . 1 . . . . 71 GLN CB . 19369 1 316 . 1 1 67 67 GLN N N 15 118.789 0.022 . 1 . . . . 71 GLN N . 19369 1 317 . 1 1 68 68 VAL H H 1 7.055 0.003 . 1 . . . . 72 VAL H . 19369 1 318 . 1 1 68 68 VAL C C 13 177.962 0.072 . 1 . . . . 72 VAL C . 19369 1 319 . 1 1 68 68 VAL CA C 13 66.514 0.080 . 1 . . . . 72 VAL CA . 19369 1 320 . 1 1 68 68 VAL CB C 13 31.727 0.003 . 1 . . . . 72 VAL CB . 19369 1 321 . 1 1 68 68 VAL N N 15 120.974 0.019 . 1 . . . . 72 VAL N . 19369 1 322 . 1 1 69 69 LEU H H 1 7.738 0.011 . 1 . . . . 73 LEU H . 19369 1 323 . 1 1 69 69 LEU C C 13 178.481 0.038 . 1 . . . . 73 LEU C . 19369 1 324 . 1 1 69 69 LEU CA C 13 58.600 0.037 . 1 . . . . 73 LEU CA . 19369 1 325 . 1 1 69 69 LEU CB C 13 41.706 0.089 . 1 . . . . 73 LEU CB . 19369 1 326 . 1 1 69 69 LEU N N 15 122.987 0.033 . 1 . . . . 73 LEU N . 19369 1 327 . 1 1 70 70 VAL H H 1 7.937 0.008 . 1 . . . . 74 VAL H . 19369 1 328 . 1 1 70 70 VAL C C 13 178.383 0.000 . 1 . . . . 74 VAL C . 19369 1 329 . 1 1 70 70 VAL CA C 13 66.198 0.023 . 1 . . . . 74 VAL CA . 19369 1 330 . 1 1 70 70 VAL CB C 13 31.140 0.019 . 1 . . . . 74 VAL CB . 19369 1 331 . 1 1 70 70 VAL N N 15 117.985 0.038 . 1 . . . . 74 VAL N . 19369 1 332 . 1 1 71 71 LYS H H 1 7.427 0.001 . 1 . . . . 75 LYS H . 19369 1 333 . 1 1 71 71 LYS C C 13 178.729 0.002 . 1 . . . . 75 LYS C . 19369 1 334 . 1 1 71 71 LYS CA C 13 59.633 0.029 . 1 . . . . 75 LYS CA . 19369 1 335 . 1 1 71 71 LYS CB C 13 32.010 0.015 . 1 . . . . 75 LYS CB . 19369 1 336 . 1 1 71 71 LYS N N 15 122.912 0.004 . 1 . . . . 75 LYS N . 19369 1 337 . 1 1 72 72 LYS H H 1 7.792 0.008 . 1 . . . . 76 LYS H . 19369 1 338 . 1 1 72 72 LYS C C 13 179.284 0.007 . 1 . . . . 76 LYS C . 19369 1 339 . 1 1 72 72 LYS CA C 13 59.248 0.090 . 1 . . . . 76 LYS CA . 19369 1 340 . 1 1 72 72 LYS CB C 13 32.731 0.045 . 1 . . . . 76 LYS CB . 19369 1 341 . 1 1 72 72 LYS N N 15 120.289 0.032 . 1 . . . . 76 LYS N . 19369 1 342 . 1 1 73 73 ILE H H 1 7.876 0.014 . 1 . . . . 77 ILE H . 19369 1 343 . 1 1 73 73 ILE C C 13 176.520 0.000 . 1 . . . . 77 ILE C . 19369 1 344 . 1 1 73 73 ILE CA C 13 63.455 0.096 . 1 . . . . 77 ILE CA . 19369 1 345 . 1 1 73 73 ILE CB C 13 38.164 0.002 . 1 . . . . 77 ILE CB . 19369 1 346 . 1 1 73 73 ILE N N 15 116.310 0.077 . 1 . . . . 77 ILE N . 19369 1 347 . 1 1 74 74 SER H H 1 7.608 0.002 . 1 . . . . 78 SER H . 19369 1 348 . 1 1 74 74 SER C C 13 174.087 0.029 . 1 . . . . 78 SER C . 19369 1 349 . 1 1 74 74 SER CA C 13 59.569 0.051 . 1 . . . . 78 SER CA . 19369 1 350 . 1 1 74 74 SER CB C 13 63.879 0.017 . 1 . . . . 78 SER CB . 19369 1 351 . 1 1 74 74 SER N N 15 116.758 0.021 . 1 . . . . 78 SER N . 19369 1 352 . 1 1 75 75 GLN H H 1 7.642 0.006 . 1 . . . . 79 GLN H . 19369 1 353 . 1 1 75 75 GLN C C 13 174.971 0.035 . 1 . . . . 79 GLN C . 19369 1 354 . 1 1 75 75 GLN CA C 13 56.088 0.034 . 1 . . . . 79 GLN CA . 19369 1 355 . 1 1 75 75 GLN CB C 13 28.960 0.024 . 1 . . . . 79 GLN CB . 19369 1 356 . 1 1 75 75 GLN N N 15 122.244 0.022 . 1 . . . . 79 GLN N . 19369 1 357 . 1 1 76 76 CYS H H 1 7.679 0.002 . 1 . . . . 80 CYS H . 19369 1 358 . 1 1 76 76 CYS C C 13 178.593 0.000 . 1 . . . . 80 CYS C . 19369 1 359 . 1 1 76 76 CYS CA C 13 60.034 0.000 . 1 . . . . 80 CYS CA . 19369 1 360 . 1 1 76 76 CYS CB C 13 29.170 0.000 . 1 . . . . 80 CYS CB . 19369 1 361 . 1 1 76 76 CYS N N 15 125.539 0.039 . 1 . . . . 80 CYS N . 19369 1 stop_ save_