data_19371 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19371 _Entry.Title ; calbindin D9k(P47M+C80) Magnesium bound 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' . 19371 2 Takahiro Haremaki . . . 19371 3 Jumpei Hamatsu . . . 19371 4 Jin Inoue . . . 19371 5 Hajime Kamoshida . . . 19371 6 Teppei Ikeya . . . 19371 7 Masaki Mishima . . . 19371 8 Tsutomu Mikawa . . . 19371 9 Nobuhiro Hayashi . . . 19371 10 Masahiro Shirakawa . . . 19371 11 Yutaka Ito . . . 19371 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19371 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 19371 '15N chemical shifts' 69 19371 '1H chemical shifts' 69 19371 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 . 19371 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19369 'calbindin D9k Apo-form' 19371 BMRB 19370 'calbindin D9k calcium bound-form' 19371 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 19371 _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 . . . 19371 1 2 Takahiro Haremaki . . . 19371 1 3 Jumpei Hamatsu . . . 19371 1 4 Jin Inoue . . . 19371 1 5 Hajime Kamoshida . . . 19371 1 6 Teppei Ikeya . . . 19371 1 7 Masaki Mishima . . . 19371 1 8 Tsutomu Mikawa . . . 19371 1 9 Nobuhiro Hayashi . . . 19371 1 10 Masahiro Shirakawa . . . 19371 1 11 Yutaka Ito . . . 19371 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calbindin D9k' 19371 1 'cytosolic Ca2+ concentration' 19371 1 'HeLa cells' 19371 1 'In-cell NMR' 19371 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19371 _Assembly.ID 1 _Assembly.Name 'calbindin D9k magnesium bound-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' 1 $calbindin_D9k_magnesium_bound-form A . yes native no no . . . 19371 1 2 magnesium 2 $entity_MG A . no native no no . . . 19371 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'calcium binding' 19371 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calbindin_D9k_magnesium_bound-form _Entity.Sf_category entity _Entity.Sf_framecode calbindin_D9k_magnesium_bound-form _Entity.Entry_ID 19371 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calbindin_D9k_magnesium_bound-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 ; KKSPEELKRIFEKYAAKEGD PDQLSKDELKLLIQAEFPSL LKGMNTLDDLFQELDKNGDG EVSFEEFQVLVKKISQC ; _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 77 _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 19369 . calbindin_D9k_Apo-form . . . . . 98.70 76 100.00 100.00 1.86e-44 . . . . 19371 1 2 no BMRB 19370 . calbindin_D9k_calcium_bound-form . . . . . 100.00 77 100.00 100.00 5.66e-45 . . . . 19371 1 3 no DBJ BAI46392 . "S100 calcium binding protein G [synthetic construct]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 4 no EMBL CAA46699 . "calbindin-D9k [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 5 no GB AAA35637 . "calbindin D-9k, partial [Homo sapiens]" . . . . . 97.40 79 98.67 98.67 1.01e-41 . . . . 19371 1 6 no GB AAA35638 . "calbindin D-9k [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 7 no GB AAI11918 . "S100G protein, partial [synthetic construct]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 8 no GB AAI12175 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 9 no GB EAW98916 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 10 no REF NP_004048 . "protein S100-G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 11 no REF XP_001102900 . "PREDICTED: protein S100-G [Macaca mulatta]" . . . . . 98.70 79 97.37 98.68 6.52e-42 . . . . 19371 1 12 no REF XP_001139782 . "PREDICTED: protein S100-G [Pan troglodytes]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 13 no REF XP_002831466 . "PREDICTED: protein S100-G [Pongo abelii]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 14 no REF XP_003261140 . "PREDICTED: protein S100-G [Nomascus leucogenys]" . . . . . 98.70 79 97.37 97.37 1.98e-41 . . . . 19371 1 15 no SP P29377 . "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19371 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Calcium binding' 19371 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 4 LYS . 19371 1 2 5 LYS . 19371 1 3 6 SER . 19371 1 4 7 PRO . 19371 1 5 8 GLU . 19371 1 6 9 GLU . 19371 1 7 10 LEU . 19371 1 8 11 LYS . 19371 1 9 12 ARG . 19371 1 10 13 ILE . 19371 1 11 14 PHE . 19371 1 12 15 GLU . 19371 1 13 16 LYS . 19371 1 14 17 TYR . 19371 1 15 18 ALA . 19371 1 16 19 ALA . 19371 1 17 20 LYS . 19371 1 18 21 GLU . 19371 1 19 22 GLY . 19371 1 20 23 ASP . 19371 1 21 24 PRO . 19371 1 22 25 ASP . 19371 1 23 26 GLN . 19371 1 24 27 LEU . 19371 1 25 28 SER . 19371 1 26 29 LYS . 19371 1 27 30 ASP . 19371 1 28 31 GLU . 19371 1 29 32 LEU . 19371 1 30 33 LYS . 19371 1 31 34 LEU . 19371 1 32 35 LEU . 19371 1 33 36 ILE . 19371 1 34 37 GLN . 19371 1 35 38 ALA . 19371 1 36 39 GLU . 19371 1 37 40 PHE . 19371 1 38 41 PRO . 19371 1 39 42 SER . 19371 1 40 43 LEU . 19371 1 41 44 LEU . 19371 1 42 45 LYS . 19371 1 43 46 GLY . 19371 1 44 47 MET . 19371 1 45 48 ASN . 19371 1 46 49 THR . 19371 1 47 50 LEU . 19371 1 48 51 ASP . 19371 1 49 52 ASP . 19371 1 50 53 LEU . 19371 1 51 54 PHE . 19371 1 52 55 GLN . 19371 1 53 56 GLU . 19371 1 54 57 LEU . 19371 1 55 58 ASP . 19371 1 56 59 LYS . 19371 1 57 60 ASN . 19371 1 58 61 GLY . 19371 1 59 62 ASP . 19371 1 60 63 GLY . 19371 1 61 64 GLU . 19371 1 62 65 VAL . 19371 1 63 66 SER . 19371 1 64 67 PHE . 19371 1 65 68 GLU . 19371 1 66 69 GLU . 19371 1 67 70 PHE . 19371 1 68 71 GLN . 19371 1 69 72 VAL . 19371 1 70 73 LEU . 19371 1 71 74 VAL . 19371 1 72 75 LYS . 19371 1 73 76 LYS . 19371 1 74 77 ILE . 19371 1 75 78 SER . 19371 1 76 79 GLN . 19371 1 77 80 CYS . 19371 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 19371 1 . LYS 2 2 19371 1 . SER 3 3 19371 1 . PRO 4 4 19371 1 . GLU 5 5 19371 1 . GLU 6 6 19371 1 . LEU 7 7 19371 1 . LYS 8 8 19371 1 . ARG 9 9 19371 1 . ILE 10 10 19371 1 . PHE 11 11 19371 1 . GLU 12 12 19371 1 . LYS 13 13 19371 1 . TYR 14 14 19371 1 . ALA 15 15 19371 1 . ALA 16 16 19371 1 . LYS 17 17 19371 1 . GLU 18 18 19371 1 . GLY 19 19 19371 1 . ASP 20 20 19371 1 . PRO 21 21 19371 1 . ASP 22 22 19371 1 . GLN 23 23 19371 1 . LEU 24 24 19371 1 . SER 25 25 19371 1 . LYS 26 26 19371 1 . ASP 27 27 19371 1 . GLU 28 28 19371 1 . LEU 29 29 19371 1 . LYS 30 30 19371 1 . LEU 31 31 19371 1 . LEU 32 32 19371 1 . ILE 33 33 19371 1 . GLN 34 34 19371 1 . ALA 35 35 19371 1 . GLU 36 36 19371 1 . PHE 37 37 19371 1 . PRO 38 38 19371 1 . SER 39 39 19371 1 . LEU 40 40 19371 1 . LEU 41 41 19371 1 . LYS 42 42 19371 1 . GLY 43 43 19371 1 . MET 44 44 19371 1 . ASN 45 45 19371 1 . THR 46 46 19371 1 . LEU 47 47 19371 1 . ASP 48 48 19371 1 . ASP 49 49 19371 1 . LEU 50 50 19371 1 . PHE 51 51 19371 1 . GLN 52 52 19371 1 . GLU 53 53 19371 1 . LEU 54 54 19371 1 . ASP 55 55 19371 1 . LYS 56 56 19371 1 . ASN 57 57 19371 1 . GLY 58 58 19371 1 . ASP 59 59 19371 1 . GLY 60 60 19371 1 . GLU 61 61 19371 1 . VAL 62 62 19371 1 . SER 63 63 19371 1 . PHE 64 64 19371 1 . GLU 65 65 19371 1 . GLU 66 66 19371 1 . PHE 67 67 19371 1 . GLN 68 68 19371 1 . VAL 69 69 19371 1 . LEU 70 70 19371 1 . VAL 71 71 19371 1 . LYS 72 72 19371 1 . LYS 73 73 19371 1 . ILE 74 74 19371 1 . SER 75 75 19371 1 . GLN 76 76 19371 1 . CYS 77 77 19371 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 19371 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 19371 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 19371 2 MG 'Three letter code' 19371 2 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 1 MG $chem_comp_MG 19371 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 MG MG 19371 2 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 19371 _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_magnesium_bound-form . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19371 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 19371 _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_magnesium_bound-form . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star (DE3) pLysS' . . . . . . . . . . . . . . . pET3a . . . . . . 19371 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 19371 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 19371 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 19371 MG [Mg++] SMILES CACTVS 3.341 19371 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 19371 MG [Mg+2] SMILES ACDLabs 10.04 19371 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 19371 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19371 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 19371 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19371 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19371 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19371 _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 magnesium bound-form' '[U-100% 13C; U-100% 15N]' . . 1 $calbindin_D9k_magnesium_bound-form . . 1.5 . . mM . . . . 19371 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19371 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19371 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 19371 _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 19371 1 pH 7.4 . pH 19371 1 pressure 1 . atm 19371 1 temperature 310 . K 19371 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 19371 _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 . . 19371 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19371 1 stop_ save_ save_QME _Software.Sf_category software _Software.Sf_framecode QME _Software.Entry_ID 19371 _Software.ID 2 _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' . . 19371 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19371 2 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19371 _Software.ID 3 _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 . . 19371 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19371 3 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 19371 _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 19371 _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 . . . 19371 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 19371 _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 . . . . . . . . . . . . . . . . 19371 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19371 1 3 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19371 1 4 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19371 1 5 '3D CBCANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19371 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 19371 _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 19371 _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 . . . . . . . . . 19371 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19371 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19371 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 19371 _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' . . . 19371 1 2 '3D HNCO' . . . 19371 1 3 '3D HN(CA)CO' . . . 19371 1 4 '3D CBCA(CO)NH' . . . 19371 1 5 '3D CBCANH' . . . 19371 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 CA C 13 56.331 0.000 . 1 . . . . 4 Lys CA . 19371 1 2 . 1 1 1 1 LYS CB C 13 33.018 0.000 . 1 . . . . 4 Lys CB . 19371 1 3 . 1 1 2 2 LYS H H 1 8.290 0.005 . 1 . . . . 5 Lys H . 19371 1 4 . 1 1 2 2 LYS C C 13 176.296 0.082 . 1 . . . . 5 Lys C . 19371 1 5 . 1 1 2 2 LYS CA C 13 55.170 0.100 . 1 . . . . 5 Lys CA . 19371 1 6 . 1 1 2 2 LYS CB C 13 34.333 0.006 . 1 . . . . 5 Lys CB . 19371 1 7 . 1 1 2 2 LYS N N 15 123.826 0.038 . 1 . . . . 5 Lys N . 19371 1 8 . 1 1 3 3 SER H H 1 8.839 0.002 . 1 . . . . 6 Ser H . 19371 1 9 . 1 1 3 3 SER C C 13 173.054 0.000 . 1 . . . . 6 Ser C . 19371 1 10 . 1 1 3 3 SER CA C 13 56.816 0.000 . 1 . . . . 6 Ser CA . 19371 1 11 . 1 1 3 3 SER CB C 13 63.301 0.000 . 1 . . . . 6 Ser CB . 19371 1 12 . 1 1 3 3 SER N N 15 121.937 0.017 . 1 . . . . 6 Ser N . 19371 1 13 . 1 1 4 4 PRO C C 13 179.115 0.000 . 1 . . . . 7 Pro C . 19371 1 14 . 1 1 4 4 PRO CA C 13 66.178 0.000 . 1 . . . . 7 Pro CA . 19371 1 15 . 1 1 4 4 PRO CB C 13 31.915 0.000 . 1 . . . . 7 Pro CB . 19371 1 16 . 1 1 5 5 GLU H H 1 8.550 0.001 . 1 . . . . 8 Glu H . 19371 1 17 . 1 1 5 5 GLU C C 13 179.100 0.032 . 1 . . . . 8 Glu C . 19371 1 18 . 1 1 5 5 GLU CA C 13 60.100 0.079 . 1 . . . . 8 Glu CA . 19371 1 19 . 1 1 5 5 GLU CB C 13 29.142 0.007 . 1 . . . . 8 Glu CB . 19371 1 20 . 1 1 5 5 GLU N N 15 118.969 0.012 . 1 . . . . 8 Glu N . 19371 1 21 . 1 1 6 6 GLU H H 1 7.828 0.002 . 1 . . . . 9 Glu H . 19371 1 22 . 1 1 6 6 GLU C C 13 179.419 0.026 . 1 . . . . 9 Glu C . 19371 1 23 . 1 1 6 6 GLU CA C 13 59.090 0.069 . 1 . . . . 9 Glu CA . 19371 1 24 . 1 1 6 6 GLU CB C 13 30.194 0.016 . 1 . . . . 9 Glu CB . 19371 1 25 . 1 1 6 6 GLU N N 15 123.156 0.012 . 1 . . . . 9 Glu N . 19371 1 26 . 1 1 7 7 LEU H H 1 8.600 0.006 . 1 . . . . 10 Leu H . 19371 1 27 . 1 1 7 7 LEU C C 13 178.787 0.002 . 1 . . . . 10 Leu C . 19371 1 28 . 1 1 7 7 LEU CA C 13 58.399 0.004 . 1 . . . . 10 Leu CA . 19371 1 29 . 1 1 7 7 LEU CB C 13 42.100 0.022 . 1 . . . . 10 Leu CB . 19371 1 30 . 1 1 7 7 LEU N N 15 121.085 0.021 . 1 . . . . 10 Leu N . 19371 1 31 . 1 1 8 8 LYS H H 1 8.196 0.002 . 1 . . . . 11 Lys H . 19371 1 32 . 1 1 8 8 LYS C C 13 177.671 0.006 . 1 . . . . 11 Lys C . 19371 1 33 . 1 1 8 8 LYS CA C 13 59.547 0.081 . 1 . . . . 11 Lys CA . 19371 1 34 . 1 1 8 8 LYS CB C 13 31.974 0.003 . 1 . . . . 11 Lys CB . 19371 1 35 . 1 1 8 8 LYS N N 15 122.073 0.012 . 1 . . . . 11 Lys N . 19371 1 36 . 1 1 9 9 ARG H H 1 7.544 0.002 . 1 . . . . 12 Arg H . 19371 1 37 . 1 1 9 9 ARG C C 13 179.870 0.014 . 1 . . . . 12 Arg C . 19371 1 38 . 1 1 9 9 ARG CA C 13 59.425 0.020 . 1 . . . . 12 Arg CA . 19371 1 39 . 1 1 9 9 ARG CB C 13 30.412 0.023 . 1 . . . . 12 Arg CB . 19371 1 40 . 1 1 9 9 ARG N N 15 120.073 0.029 . 1 . . . . 12 Arg N . 19371 1 41 . 1 1 10 10 ILE H H 1 7.981 0.002 . 1 . . . . 13 Ile H . 19371 1 42 . 1 1 10 10 ILE C C 13 176.814 0.003 . 1 . . . . 13 Ile C . 19371 1 43 . 1 1 10 10 ILE CA C 13 65.518 0.090 . 1 . . . . 13 Ile CA . 19371 1 44 . 1 1 10 10 ILE CB C 13 38.824 0.020 . 1 . . . . 13 Ile CB . 19371 1 45 . 1 1 10 10 ILE N N 15 121.223 0.007 . 1 . . . . 13 Ile N . 19371 1 46 . 1 1 11 11 PHE H H 1 8.588 0.009 . 1 . . . . 14 Phe H . 19371 1 47 . 1 1 11 11 PHE C C 13 176.828 0.039 . 1 . . . . 14 Phe C . 19371 1 48 . 1 1 11 11 PHE CA C 13 62.802 0.002 . 1 . . . . 14 Phe CA . 19371 1 49 . 1 1 11 11 PHE CB C 13 40.064 0.018 . 1 . . . . 14 Phe CB . 19371 1 50 . 1 1 11 11 PHE N N 15 121.850 0.081 . 1 . . . . 14 Phe N . 19371 1 51 . 1 1 12 12 GLU H H 1 8.700 0.003 . 1 . . . . 15 Glu H . 19371 1 52 . 1 1 12 12 GLU C C 13 178.913 0.004 . 1 . . . . 15 Glu C . 19371 1 53 . 1 1 12 12 GLU CA C 13 59.589 0.056 . 1 . . . . 15 Glu CA . 19371 1 54 . 1 1 12 12 GLU CB C 13 29.915 0.003 . 1 . . . . 15 Glu CB . 19371 1 55 . 1 1 12 12 GLU N N 15 118.282 0.021 . 1 . . . . 15 Glu N . 19371 1 56 . 1 1 13 13 LYS H H 1 7.490 0.005 . 1 . . . . 16 Lys H . 19371 1 57 . 1 1 13 13 LYS C C 13 177.753 0.005 . 1 . . . . 16 Lys C . 19371 1 58 . 1 1 13 13 LYS CA C 13 59.067 0.099 . 1 . . . . 16 Lys CA . 19371 1 59 . 1 1 13 13 LYS CB C 13 32.343 0.036 . 1 . . . . 16 Lys CB . 19371 1 60 . 1 1 13 13 LYS N N 15 120.331 0.024 . 1 . . . . 16 Lys N . 19371 1 61 . 1 1 14 14 TYR H H 1 7.222 0.003 . 1 . . . . 17 Tyr H . 19371 1 62 . 1 1 14 14 TYR C C 13 178.044 0.030 . 1 . . . . 17 Tyr C . 19371 1 63 . 1 1 14 14 TYR CA C 13 60.808 0.059 . 1 . . . . 17 Tyr CA . 19371 1 64 . 1 1 14 14 TYR CB C 13 39.772 0.014 . 1 . . . . 17 Tyr CB . 19371 1 65 . 1 1 14 14 TYR N N 15 117.476 0.013 . 1 . . . . 17 Tyr N . 19371 1 66 . 1 1 15 15 ALA H H 1 8.980 0.005 . 1 . . . . 18 Ala H . 19371 1 67 . 1 1 15 15 ALA C C 13 178.234 0.000 . 1 . . . . 18 Ala C . 19371 1 68 . 1 1 15 15 ALA CA C 13 54.739 0.024 . 1 . . . . 18 Ala CA . 19371 1 69 . 1 1 15 15 ALA CB C 13 19.169 0.050 . 1 . . . . 18 Ala CB . 19371 1 70 . 1 1 15 15 ALA N N 15 126.333 0.037 . 1 . . . . 18 Ala N . 19371 1 71 . 1 1 16 16 ALA H H 1 7.023 0.002 . 1 . . . . 19 Ala H . 19371 1 72 . 1 1 16 16 ALA C C 13 178.759 0.029 . 1 . . . . 19 Ala C . 19371 1 73 . 1 1 16 16 ALA CA C 13 52.967 0.017 . 1 . . . . 19 Ala CA . 19371 1 74 . 1 1 16 16 ALA CB C 13 18.783 0.000 . 1 . . . . 19 Ala CB . 19371 1 75 . 1 1 16 16 ALA N N 15 115.570 0.006 . 1 . . . . 19 Ala N . 19371 1 76 . 1 1 17 17 LYS H H 1 7.025 0.006 . 1 . . . . 20 Lys H . 19371 1 77 . 1 1 17 17 LYS C C 13 176.456 0.009 . 1 . . . . 20 Lys C . 19371 1 78 . 1 1 17 17 LYS CA C 13 59.517 0.086 . 1 . . . . 20 Lys CA . 19371 1 79 . 1 1 17 17 LYS CB C 13 33.023 0.013 . 1 . . . . 20 Lys CB . 19371 1 80 . 1 1 17 17 LYS N N 15 117.939 0.039 . 1 . . . . 20 Lys N . 19371 1 81 . 1 1 18 18 GLU H H 1 7.535 0.007 . 1 . . . . 21 Glu H . 19371 1 82 . 1 1 18 18 GLU C C 13 174.916 0.011 . 1 . . . . 21 Glu C . 19371 1 83 . 1 1 18 18 GLU CA C 13 55.020 0.011 . 1 . . . . 21 Glu CA . 19371 1 84 . 1 1 18 18 GLU CB C 13 32.715 0.050 . 1 . . . . 21 Glu CB . 19371 1 85 . 1 1 18 18 GLU N N 15 116.441 0.052 . 1 . . . . 21 Glu N . 19371 1 86 . 1 1 19 19 GLY H H 1 8.346 0.005 . 1 . . . . 22 Gly H . 19371 1 87 . 1 1 19 19 GLY C C 13 173.991 0.000 . 1 . . . . 22 Gly C . 19371 1 88 . 1 1 19 19 GLY CA C 13 45.936 0.000 . 1 . . . . 22 Gly CA . 19371 1 89 . 1 1 19 19 GLY N N 15 110.627 0.013 . 1 . . . . 22 Gly N . 19371 1 90 . 1 1 21 21 PRO CA C 13 64.082 0.000 . 1 . . . . 24 Pro CA . 19371 1 91 . 1 1 21 21 PRO CB C 13 31.477 0.000 . 1 . . . . 24 Pro CB . 19371 1 92 . 1 1 22 22 ASP H H 1 8.499 0.003 . 1 . . . . 25 Asp H . 19371 1 93 . 1 1 22 22 ASP C C 13 175.650 0.001 . 1 . . . . 25 Asp C . 19371 1 94 . 1 1 22 22 ASP CA C 13 53.370 0.041 . 1 . . . . 25 Asp CA . 19371 1 95 . 1 1 22 22 ASP CB C 13 41.938 0.018 . 1 . . . . 25 Asp CB . 19371 1 96 . 1 1 22 22 ASP N N 15 118.121 0.032 . 1 . . . . 25 Asp N . 19371 1 97 . 1 1 23 23 GLN H H 1 7.581 0.010 . 1 . . . . 26 Gln H . 19371 1 98 . 1 1 23 23 GLN C C 13 173.243 0.000 . 1 . . . . 26 Gln C . 19371 1 99 . 1 1 23 23 GLN N N 15 120.001 0.039 . 1 . . . . 26 Gln N . 19371 1 100 . 1 1 25 25 SER H H 1 8.679 0.002 . 1 . . . . 28 Ser H . 19371 1 101 . 1 1 25 25 SER C C 13 174.669 0.005 . 1 . . . . 28 Ser C . 19371 1 102 . 1 1 25 25 SER CA C 13 57.582 0.027 . 1 . . . . 28 Ser CA . 19371 1 103 . 1 1 25 25 SER CB C 13 65.256 0.079 . 1 . . . . 28 Ser CB . 19371 1 104 . 1 1 25 25 SER N N 15 124.199 0.012 . 1 . . . . 28 Ser N . 19371 1 105 . 1 1 26 26 LYS H H 1 7.632 0.009 . 1 . . . . 29 Lys H . 19371 1 106 . 1 1 26 26 LYS C C 13 177.722 0.001 . 1 . . . . 29 Lys C . 19371 1 107 . 1 1 26 26 LYS CA C 13 60.776 0.083 . 1 . . . . 29 Lys CA . 19371 1 108 . 1 1 26 26 LYS CB C 13 31.491 0.005 . 1 . . . . 29 Lys CB . 19371 1 109 . 1 1 26 26 LYS N N 15 122.792 0.044 . 1 . . . . 29 Lys N . 19371 1 110 . 1 1 27 27 ASP H H 1 8.253 0.002 . 1 . . . . 30 Asp H . 19371 1 111 . 1 1 27 27 ASP C C 13 179.359 0.006 . 1 . . . . 30 Asp C . 19371 1 112 . 1 1 27 27 ASP CA C 13 57.744 0.073 . 1 . . . . 30 Asp CA . 19371 1 113 . 1 1 27 27 ASP CB C 13 40.499 0.022 . 1 . . . . 30 Asp CB . 19371 1 114 . 1 1 27 27 ASP N N 15 118.540 0.006 . 1 . . . . 30 Asp N . 19371 1 115 . 1 1 28 28 GLU H H 1 7.466 0.008 . 1 . . . . 31 Glu H . 19371 1 116 . 1 1 28 28 GLU C C 13 178.395 0.003 . 1 . . . . 31 Glu C . 19371 1 117 . 1 1 28 28 GLU CA C 13 58.681 0.003 . 1 . . . . 31 Glu CA . 19371 1 118 . 1 1 28 28 GLU CB C 13 29.913 0.007 . 1 . . . . 31 Glu CB . 19371 1 119 . 1 1 28 28 GLU N N 15 121.917 0.054 . 1 . . . . 31 Glu N . 19371 1 120 . 1 1 29 29 LEU H H 1 8.474 0.002 . 1 . . . . 32 Leu H . 19371 1 121 . 1 1 29 29 LEU C C 13 178.041 0.016 . 1 . . . . 32 Leu C . 19371 1 122 . 1 1 29 29 LEU CA C 13 57.913 0.027 . 1 . . . . 32 Leu CA . 19371 1 123 . 1 1 29 29 LEU CB C 13 41.039 0.010 . 1 . . . . 32 Leu CB . 19371 1 124 . 1 1 29 29 LEU N N 15 122.835 0.009 . 1 . . . . 32 Leu N . 19371 1 125 . 1 1 30 30 LYS H H 1 7.871 0.005 . 1 . . . . 33 Lys H . 19371 1 126 . 1 1 30 30 LYS C C 13 178.560 0.008 . 1 . . . . 33 Lys C . 19371 1 127 . 1 1 30 30 LYS CA C 13 61.116 0.082 . 1 . . . . 33 Lys CA . 19371 1 128 . 1 1 30 30 LYS CB C 13 32.211 0.016 . 1 . . . . 33 Lys CB . 19371 1 129 . 1 1 30 30 LYS N N 15 119.848 0.025 . 1 . . . . 33 Lys N . 19371 1 130 . 1 1 31 31 LEU H H 1 7.025 0.010 . 1 . . . . 34 Leu H . 19371 1 131 . 1 1 31 31 LEU C C 13 178.568 0.030 . 1 . . . . 34 Leu C . 19371 1 132 . 1 1 31 31 LEU CA C 13 57.979 0.025 . 1 . . . . 34 Leu CA . 19371 1 133 . 1 1 31 31 LEU CB C 13 41.312 0.015 . 1 . . . . 34 Leu CB . 19371 1 134 . 1 1 31 31 LEU N N 15 121.000 0.083 . 1 . . . . 34 Leu N . 19371 1 135 . 1 1 32 32 LEU H H 1 8.084 0.006 . 1 . . . . 35 Leu H . 19371 1 136 . 1 1 32 32 LEU C C 13 179.461 0.002 . 1 . . . . 35 Leu C . 19371 1 137 . 1 1 32 32 LEU CA C 13 59.224 0.072 . 1 . . . . 35 Leu CA . 19371 1 138 . 1 1 32 32 LEU CB C 13 42.274 0.038 . 1 . . . . 35 Leu CB . 19371 1 139 . 1 1 32 32 LEU N N 15 124.699 0.031 . 1 . . . . 35 Leu N . 19371 1 140 . 1 1 33 33 ILE H H 1 8.556 0.002 . 1 . . . . 36 Ile H . 19371 1 141 . 1 1 33 33 ILE C C 13 177.387 0.002 . 1 . . . . 36 Ile C . 19371 1 142 . 1 1 33 33 ILE CA C 13 65.290 0.050 . 1 . . . . 36 Ile CA . 19371 1 143 . 1 1 33 33 ILE CB C 13 37.151 0.005 . 1 . . . . 36 Ile CB . 19371 1 144 . 1 1 33 33 ILE N N 15 122.107 0.008 . 1 . . . . 36 Ile N . 19371 1 145 . 1 1 34 34 GLN H H 1 7.592 0.004 . 1 . . . . 37 Gln H . 19371 1 146 . 1 1 34 34 GLN C C 13 176.827 0.002 . 1 . . . . 37 Gln C . 19371 1 147 . 1 1 34 34 GLN CA C 13 59.197 0.035 . 1 . . . . 37 Gln CA . 19371 1 148 . 1 1 34 34 GLN CB C 13 29.113 0.010 . 1 . . . . 37 Gln CB . 19371 1 149 . 1 1 34 34 GLN N N 15 117.692 0.014 . 1 . . . . 37 Gln N . 19371 1 150 . 1 1 35 35 ALA H H 1 7.853 0.002 . 1 . . . . 38 Ala H . 19371 1 151 . 1 1 35 35 ALA C C 13 179.947 0.004 . 1 . . . . 38 Ala C . 19371 1 152 . 1 1 35 35 ALA CA C 13 54.253 0.017 . 1 . . . . 38 Ala CA . 19371 1 153 . 1 1 35 35 ALA CB C 13 20.361 0.012 . 1 . . . . 38 Ala CB . 19371 1 154 . 1 1 35 35 ALA N N 15 119.099 0.021 . 1 . . . . 38 Ala N . 19371 1 155 . 1 1 36 36 GLU H H 1 8.561 0.002 . 1 . . . . 39 Glu H . 19371 1 156 . 1 1 36 36 GLU C C 13 176.792 0.014 . 1 . . . . 39 Glu C . 19371 1 157 . 1 1 36 36 GLU CA C 13 55.976 0.066 . 1 . . . . 39 Glu CA . 19371 1 158 . 1 1 36 36 GLU CB C 13 30.500 0.009 . 1 . . . . 39 Glu CB . 19371 1 159 . 1 1 36 36 GLU N N 15 114.697 0.008 . 1 . . . . 39 Glu N . 19371 1 160 . 1 1 37 37 PHE H H 1 8.241 0.002 . 1 . . . . 40 Phe H . 19371 1 161 . 1 1 37 37 PHE C C 13 173.135 0.000 . 1 . . . . 40 Phe C . 19371 1 162 . 1 1 37 37 PHE CA C 13 54.722 0.000 . 1 . . . . 40 Phe CA . 19371 1 163 . 1 1 37 37 PHE CB C 13 40.649 0.000 . 1 . . . . 40 Phe CB . 19371 1 164 . 1 1 37 37 PHE N N 15 118.566 0.018 . 1 . . . . 40 Phe N . 19371 1 165 . 1 1 38 38 PRO CA C 13 65.380 0.000 . 1 . . . . 41 Pro CA . 19371 1 166 . 1 1 38 38 PRO CB C 13 31.200 0.000 . 1 . . . . 41 Pro CB . 19371 1 167 . 1 1 39 39 SER H H 1 8.268 0.006 . 1 . . . . 42 Ser H . 19371 1 168 . 1 1 39 39 SER C C 13 175.680 0.000 . 1 . . . . 42 Ser C . 19371 1 169 . 1 1 39 39 SER CA C 13 60.454 0.049 . 1 . . . . 42 Ser CA . 19371 1 170 . 1 1 39 39 SER CB C 13 62.678 0.098 . 1 . . . . 42 Ser CB . 19371 1 171 . 1 1 39 39 SER N N 15 115.580 0.009 . 1 . . . . 42 Ser N . 19371 1 172 . 1 1 40 40 LEU H H 1 8.118 0.003 . 1 . . . . 43 Leu H . 19371 1 173 . 1 1 40 40 LEU C C 13 177.612 0.005 . 1 . . . . 43 Leu C . 19371 1 174 . 1 1 40 40 LEU CA C 13 55.528 0.012 . 1 . . . . 43 Leu CA . 19371 1 175 . 1 1 40 40 LEU CB C 13 41.334 0.010 . 1 . . . . 43 Leu CB . 19371 1 176 . 1 1 40 40 LEU N N 15 122.994 0.004 . 1 . . . . 43 Leu N . 19371 1 177 . 1 1 41 41 LEU H H 1 7.514 0.002 . 1 . . . . 44 Leu H . 19371 1 178 . 1 1 41 41 LEU C C 13 178.420 0.000 . 1 . . . . 44 Leu C . 19371 1 179 . 1 1 41 41 LEU CA C 13 56.911 0.047 . 1 . . . . 44 Leu CA . 19371 1 180 . 1 1 41 41 LEU CB C 13 41.764 0.000 . 1 . . . . 44 Leu CB . 19371 1 181 . 1 1 41 41 LEU N N 15 121.056 0.007 . 1 . . . . 44 Leu N . 19371 1 182 . 1 1 42 42 LYS H H 1 7.935 0.012 . 1 . . . . 45 Lys H . 19371 1 183 . 1 1 42 42 LYS C C 13 177.211 0.034 . 1 . . . . 45 Lys C . 19371 1 184 . 1 1 42 42 LYS CA C 13 57.527 0.000 . 1 . . . . 45 Lys CA . 19371 1 185 . 1 1 42 42 LYS CB C 13 32.216 0.042 . 1 . . . . 45 Lys CB . 19371 1 186 . 1 1 42 42 LYS N N 15 121.535 0.037 . 1 . . . . 45 Lys N . 19371 1 187 . 1 1 43 43 GLY H H 1 7.994 0.003 . 1 . . . . 46 Gly H . 19371 1 188 . 1 1 43 43 GLY CA C 13 45.444 0.000 . 1 . . . . 46 Gly CA . 19371 1 189 . 1 1 43 43 GLY N N 15 109.718 0.024 . 1 . . . . 46 Gly N . 19371 1 190 . 1 1 45 45 ASN C C 13 176.260 0.000 . 1 . . . . 48 Asn C . 19371 1 191 . 1 1 45 45 ASN CA C 13 55.509 0.000 . 1 . . . . 48 Asn CA . 19371 1 192 . 1 1 45 45 ASN CB C 13 37.960 0.000 . 1 . . . . 48 Asn CB . 19371 1 193 . 1 1 46 46 THR H H 1 7.725 0.003 . 1 . . . . 49 Thr H . 19371 1 194 . 1 1 46 46 THR C C 13 175.384 0.000 . 1 . . . . 49 Thr C . 19371 1 195 . 1 1 46 46 THR CA C 13 62.522 0.027 . 1 . . . . 49 Thr CA . 19371 1 196 . 1 1 46 46 THR CB C 13 69.655 0.064 . 1 . . . . 49 Thr CB . 19371 1 197 . 1 1 46 46 THR N N 15 113.480 0.017 . 1 . . . . 49 Thr N . 19371 1 198 . 1 1 47 47 LEU H H 1 7.668 0.004 . 1 . . . . 50 Leu H . 19371 1 199 . 1 1 47 47 LEU C C 13 177.854 0.005 . 1 . . . . 50 Leu C . 19371 1 200 . 1 1 47 47 LEU CA C 13 58.606 0.037 . 1 . . . . 50 Leu CA . 19371 1 201 . 1 1 47 47 LEU CB C 13 42.117 0.033 . 1 . . . . 50 Leu CB . 19371 1 202 . 1 1 47 47 LEU N N 15 123.989 0.029 . 1 . . . . 50 Leu N . 19371 1 203 . 1 1 48 48 ASP H H 1 8.311 0.006 . 1 . . . . 51 Asp H . 19371 1 204 . 1 1 48 48 ASP C C 13 178.739 0.008 . 1 . . . . 51 Asp C . 19371 1 205 . 1 1 48 48 ASP CA C 13 58.646 0.012 . 1 . . . . 51 Asp CA . 19371 1 206 . 1 1 48 48 ASP CB C 13 40.273 0.018 . 1 . . . . 51 Asp CB . 19371 1 207 . 1 1 48 48 ASP N N 15 119.746 0.032 . 1 . . . . 51 Asp N . 19371 1 208 . 1 1 49 49 ASP H H 1 7.925 0.003 . 1 . . . . 52 Asp H . 19371 1 209 . 1 1 49 49 ASP C C 13 178.934 0.000 . 1 . . . . 52 Asp C . 19371 1 210 . 1 1 49 49 ASP CA C 13 57.348 0.008 . 1 . . . . 52 Asp CA . 19371 1 211 . 1 1 49 49 ASP CB C 13 40.512 0.022 . 1 . . . . 52 Asp CB . 19371 1 212 . 1 1 49 49 ASP N N 15 121.830 0.022 . 1 . . . . 52 Asp N . 19371 1 213 . 1 1 50 50 LEU H H 1 7.959 0.001 . 1 . . . . 53 Leu H . 19371 1 214 . 1 1 50 50 LEU C C 13 178.602 0.000 . 1 . . . . 53 Leu C . 19371 1 215 . 1 1 50 50 LEU CA C 13 57.582 0.011 . 1 . . . . 53 Leu CA . 19371 1 216 . 1 1 50 50 LEU CB C 13 42.825 0.009 . 1 . . . . 53 Leu CB . 19371 1 217 . 1 1 50 50 LEU N N 15 122.975 0.008 . 1 . . . . 53 Leu N . 19371 1 218 . 1 1 51 51 PHE H H 1 8.960 0.002 . 1 . . . . 54 Phe H . 19371 1 219 . 1 1 51 51 PHE C C 13 176.677 0.004 . 1 . . . . 54 Phe C . 19371 1 220 . 1 1 51 51 PHE CA C 13 62.731 0.053 . 1 . . . . 54 Phe CA . 19371 1 221 . 1 1 51 51 PHE CB C 13 39.790 0.017 . 1 . . . . 54 Phe CB . 19371 1 222 . 1 1 51 51 PHE N N 15 121.352 0.004 . 1 . . . . 54 Phe N . 19371 1 223 . 1 1 52 52 GLN H H 1 7.699 0.002 . 1 . . . . 55 Gln H . 19371 1 224 . 1 1 52 52 GLN C C 13 177.867 0.004 . 1 . . . . 55 Gln C . 19371 1 225 . 1 1 52 52 GLN CA C 13 58.675 0.018 . 1 . . . . 55 Gln CA . 19371 1 226 . 1 1 52 52 GLN CB C 13 28.628 0.010 . 1 . . . . 55 Gln CB . 19371 1 227 . 1 1 52 52 GLN N N 15 116.726 0.010 . 1 . . . . 55 Gln N . 19371 1 228 . 1 1 53 53 GLU H H 1 7.405 0.003 . 1 . . . . 56 Glu H . 19371 1 229 . 1 1 53 53 GLU C C 13 177.759 0.016 . 1 . . . . 56 Glu C . 19371 1 230 . 1 1 53 53 GLU CA C 13 58.622 0.015 . 1 . . . . 56 Glu CA . 19371 1 231 . 1 1 53 53 GLU CB C 13 29.904 0.003 . 1 . . . . 56 Glu CB . 19371 1 232 . 1 1 53 53 GLU N N 15 119.170 0.014 . 1 . . . . 56 Glu N . 19371 1 233 . 1 1 54 54 LEU H H 1 7.471 0.001 . 1 . . . . 57 Leu H . 19371 1 234 . 1 1 54 54 LEU C C 13 177.270 0.006 . 1 . . . . 57 Leu C . 19371 1 235 . 1 1 54 54 LEU CA C 13 55.512 0.016 . 1 . . . . 57 Leu CA . 19371 1 236 . 1 1 54 54 LEU CB C 13 42.812 0.010 . 1 . . . . 57 Leu CB . 19371 1 237 . 1 1 54 54 LEU N N 15 119.631 0.078 . 1 . . . . 57 Leu N . 19371 1 238 . 1 1 55 55 ASP H H 1 7.657 0.002 . 1 . . . . 58 Asp H . 19371 1 239 . 1 1 55 55 ASP C C 13 178.544 0.067 . 1 . . . . 58 Asp C . 19371 1 240 . 1 1 55 55 ASP CA C 13 52.437 0.002 . 1 . . . . 58 Asp CA . 19371 1 241 . 1 1 55 55 ASP CB C 13 39.490 0.012 . 1 . . . . 58 Asp CB . 19371 1 242 . 1 1 55 55 ASP N N 15 119.529 0.011 . 1 . . . . 58 Asp N . 19371 1 243 . 1 1 56 56 LYS H H 1 8.062 0.007 . 1 . . . . 59 Lys H . 19371 1 244 . 1 1 56 56 LYS C C 13 177.689 0.011 . 1 . . . . 59 Lys C . 19371 1 245 . 1 1 56 56 LYS CA C 13 59.050 0.082 . 1 . . . . 59 Lys CA . 19371 1 246 . 1 1 56 56 LYS CB C 13 32.019 0.002 . 1 . . . . 59 Lys CB . 19371 1 247 . 1 1 56 56 LYS N N 15 127.374 0.071 . 1 . . . . 59 Lys N . 19371 1 248 . 1 1 57 57 ASN H H 1 7.807 0.004 . 1 . . . . 60 Asn H . 19371 1 249 . 1 1 57 57 ASN C C 13 176.593 0.003 . 1 . . . . 60 Asn C . 19371 1 250 . 1 1 57 57 ASN CA C 13 51.889 0.004 . 1 . . . . 60 Asn CA . 19371 1 251 . 1 1 57 57 ASN CB C 13 36.732 0.006 . 1 . . . . 60 Asn CB . 19371 1 252 . 1 1 57 57 ASN N N 15 114.220 0.031 . 1 . . . . 60 Asn N . 19371 1 253 . 1 1 58 58 GLY H H 1 7.704 0.002 . 1 . . . . 61 Gly H . 19371 1 254 . 1 1 58 58 GLY C C 13 174.406 0.002 . 1 . . . . 61 Gly C . 19371 1 255 . 1 1 58 58 GLY CA C 13 47.775 0.018 . 1 . . . . 61 Gly CA . 19371 1 256 . 1 1 58 58 GLY N N 15 110.213 0.050 . 1 . . . . 61 Gly N . 19371 1 257 . 1 1 59 59 ASP H H 1 8.288 0.002 . 1 . . . . 62 Asp H . 19371 1 258 . 1 1 59 59 ASP C C 13 177.256 0.020 . 1 . . . . 62 Asp C . 19371 1 259 . 1 1 59 59 ASP CA C 13 52.988 0.024 . 1 . . . . 62 Asp CA . 19371 1 260 . 1 1 59 59 ASP CB C 13 40.800 0.000 . 1 . . . . 62 Asp CB . 19371 1 261 . 1 1 59 59 ASP N N 15 119.715 0.008 . 1 . . . . 62 Asp N . 19371 1 262 . 1 1 60 60 GLY H H 1 10.571 0.002 . 1 . . . . 63 Gly H . 19371 1 263 . 1 1 60 60 GLY C C 13 173.990 0.001 . 1 . . . . 63 Gly C . 19371 1 264 . 1 1 60 60 GLY CA C 13 45.927 0.008 . 1 . . . . 63 Gly CA . 19371 1 265 . 1 1 60 60 GLY N N 15 115.265 0.003 . 1 . . . . 63 Gly N . 19371 1 266 . 1 1 61 61 GLU H H 1 7.992 0.001 . 1 . . . . 64 Glu H . 19371 1 267 . 1 1 61 61 GLU C C 13 175.434 0.029 . 1 . . . . 64 Glu C . 19371 1 268 . 1 1 61 61 GLU CA C 13 54.454 0.045 . 1 . . . . 64 Glu CA . 19371 1 269 . 1 1 61 61 GLU CB C 13 33.454 0.018 . 1 . . . . 64 Glu CB . 19371 1 270 . 1 1 61 61 GLU N N 15 120.494 0.008 . 1 . . . . 64 Glu N . 19371 1 271 . 1 1 62 62 VAL H H 1 9.504 0.004 . 1 . . . . 65 Val H . 19371 1 272 . 1 1 62 62 VAL C C 13 175.081 0.036 . 1 . . . . 65 Val C . 19371 1 273 . 1 1 62 62 VAL CA C 13 59.142 0.016 . 1 . . . . 65 Val CA . 19371 1 274 . 1 1 62 62 VAL CB C 13 35.617 0.034 . 1 . . . . 65 Val CB . 19371 1 275 . 1 1 62 62 VAL N N 15 119.842 0.021 . 1 . . . . 65 Val N . 19371 1 276 . 1 1 63 63 SER H H 1 8.496 0.003 . 1 . . . . 66 Ser H . 19371 1 277 . 1 1 63 63 SER C C 13 175.402 0.067 . 1 . . . . 66 Ser C . 19371 1 278 . 1 1 63 63 SER CA C 13 56.481 0.032 . 1 . . . . 66 Ser CA . 19371 1 279 . 1 1 63 63 SER CB C 13 66.504 0.078 . 1 . . . . 66 Ser CB . 19371 1 280 . 1 1 63 63 SER N N 15 118.082 0.028 . 1 . . . . 66 Ser N . 19371 1 281 . 1 1 64 64 PHE H H 1 9.336 0.003 . 1 . . . . 67 Phe H . 19371 1 282 . 1 1 64 64 PHE C C 13 177.104 0.026 . 1 . . . . 67 Phe C . 19371 1 283 . 1 1 64 64 PHE CA C 13 61.260 0.003 . 1 . . . . 67 Phe CA . 19371 1 284 . 1 1 64 64 PHE CB C 13 38.404 0.018 . 1 . . . . 67 Phe CB . 19371 1 285 . 1 1 64 64 PHE N N 15 123.878 0.009 . 1 . . . . 67 Phe N . 19371 1 286 . 1 1 65 65 GLU H H 1 8.543 0.002 . 1 . . . . 68 Glu H . 19371 1 287 . 1 1 65 65 GLU C C 13 179.572 0.000 . 1 . . . . 68 Glu C . 19371 1 288 . 1 1 65 65 GLU CA C 13 60.246 0.023 . 1 . . . . 68 Glu CA . 19371 1 289 . 1 1 65 65 GLU CB C 13 29.066 0.005 . 1 . . . . 68 Glu CB . 19371 1 290 . 1 1 65 65 GLU N N 15 120.133 0.022 . 1 . . . . 68 Glu N . 19371 1 291 . 1 1 66 66 GLU H H 1 7.163 0.002 . 1 . . . . 69 Glu H . 19371 1 292 . 1 1 66 66 GLU C C 13 178.136 0.002 . 1 . . . . 69 Glu C . 19371 1 293 . 1 1 66 66 GLU CA C 13 58.946 0.021 . 1 . . . . 69 Glu CA . 19371 1 294 . 1 1 66 66 GLU CB C 13 29.541 0.094 . 1 . . . . 69 Glu CB . 19371 1 295 . 1 1 66 66 GLU N N 15 121.550 0.012 . 1 . . . . 69 Glu N . 19371 1 296 . 1 1 67 67 PHE H H 1 8.691 0.001 . 1 . . . . 70 Phe H . 19371 1 297 . 1 1 67 67 PHE C C 13 175.643 0.012 . 1 . . . . 70 Phe C . 19371 1 298 . 1 1 67 67 PHE CA C 13 60.711 0.020 . 1 . . . . 70 Phe CA . 19371 1 299 . 1 1 67 67 PHE CB C 13 39.510 0.009 . 1 . . . . 70 Phe CB . 19371 1 300 . 1 1 67 67 PHE N N 15 122.409 0.007 . 1 . . . . 70 Phe N . 19371 1 301 . 1 1 68 68 GLN H H 1 8.215 0.002 . 1 . . . . 71 Gln H . 19371 1 302 . 1 1 68 68 GLN C C 13 178.296 0.007 . 1 . . . . 71 Gln C . 19371 1 303 . 1 1 68 68 GLN CA C 13 59.949 0.014 . 1 . . . . 71 Gln CA . 19371 1 304 . 1 1 68 68 GLN CB C 13 29.430 0.024 . 1 . . . . 71 Gln CB . 19371 1 305 . 1 1 68 68 GLN N N 15 119.400 0.015 . 1 . . . . 71 Gln N . 19371 1 306 . 1 1 69 69 VAL H H 1 6.960 0.012 . 1 . . . . 72 Val H . 19371 1 307 . 1 1 69 69 VAL C C 13 177.340 0.002 . 1 . . . . 72 Val C . 19371 1 308 . 1 1 69 69 VAL CA C 13 66.480 0.047 . 1 . . . . 72 Val CA . 19371 1 309 . 1 1 69 69 VAL CB C 13 31.429 0.018 . 1 . . . . 72 Val CB . 19371 1 310 . 1 1 69 69 VAL N N 15 121.175 0.044 . 1 . . . . 72 Val N . 19371 1 311 . 1 1 70 70 LEU H H 1 7.833 0.002 . 1 . . . . 73 Leu H . 19371 1 312 . 1 1 70 70 LEU C C 13 178.304 0.007 . 1 . . . . 73 Leu C . 19371 1 313 . 1 1 70 70 LEU CA C 13 59.954 0.013 . 1 . . . . 73 Leu CA . 19371 1 314 . 1 1 70 70 LEU CB C 13 41.836 0.017 . 1 . . . . 73 Leu CB . 19371 1 315 . 1 1 70 70 LEU N N 15 123.901 0.009 . 1 . . . . 73 Leu N . 19371 1 316 . 1 1 71 71 VAL H H 1 8.016 0.002 . 1 . . . . 74 Val H . 19371 1 317 . 1 1 71 71 VAL C C 13 178.195 0.034 . 1 . . . . 74 Val C . 19371 1 318 . 1 1 71 71 VAL CA C 13 66.420 0.015 . 1 . . . . 74 Val CA . 19371 1 319 . 1 1 71 71 VAL CB C 13 31.208 0.012 . 1 . . . . 74 Val CB . 19371 1 320 . 1 1 71 71 VAL N N 15 118.077 0.008 . 1 . . . . 74 Val N . 19371 1 321 . 1 1 72 72 LYS H H 1 7.328 0.003 . 1 . . . . 75 Lys H . 19371 1 322 . 1 1 72 72 LYS C C 13 179.079 0.002 . 1 . . . . 75 Lys C . 19371 1 323 . 1 1 72 72 LYS CA C 13 59.654 0.001 . 1 . . . . 75 Lys CA . 19371 1 324 . 1 1 72 72 LYS CB C 13 32.018 0.014 . 1 . . . . 75 Lys CB . 19371 1 325 . 1 1 72 72 LYS N N 15 122.889 0.018 . 1 . . . . 75 Lys N . 19371 1 326 . 1 1 73 73 LYS H H 1 8.123 0.002 . 1 . . . . 76 Lys H . 19371 1 327 . 1 1 73 73 LYS C C 13 179.758 0.015 . 1 . . . . 76 Lys C . 19371 1 328 . 1 1 73 73 LYS CA C 13 59.381 0.059 . 1 . . . . 76 Lys CA . 19371 1 329 . 1 1 73 73 LYS CB C 13 32.744 0.032 . 1 . . . . 76 Lys CB . 19371 1 330 . 1 1 73 73 LYS N N 15 120.238 0.022 . 1 . . . . 76 Lys N . 19371 1 331 . 1 1 74 74 ILE H H 1 8.127 0.005 . 1 . . . . 77 Ile H . 19371 1 332 . 1 1 74 74 ILE C C 13 176.589 0.030 . 1 . . . . 77 Ile C . 19371 1 333 . 1 1 74 74 ILE CA C 13 63.783 0.028 . 1 . . . . 77 Ile CA . 19371 1 334 . 1 1 74 74 ILE CB C 13 38.118 0.014 . 1 . . . . 77 Ile CB . 19371 1 335 . 1 1 74 74 ILE N N 15 117.668 0.029 . 1 . . . . 77 Ile N . 19371 1 336 . 1 1 75 75 SER H H 1 7.511 0.001 . 1 . . . . 78 Ser H . 19371 1 337 . 1 1 75 75 SER C C 13 174.172 0.014 . 1 . . . . 78 Ser C . 19371 1 338 . 1 1 75 75 SER CA C 13 59.879 0.019 . 1 . . . . 78 Ser CA . 19371 1 339 . 1 1 75 75 SER CB C 13 63.832 0.007 . 1 . . . . 78 Ser CB . 19371 1 340 . 1 1 75 75 SER N N 15 116.824 0.025 . 1 . . . . 78 Ser N . 19371 1 341 . 1 1 76 76 GLN H H 1 7.525 0.006 . 1 . . . . 79 Gln H . 19371 1 342 . 1 1 76 76 GLN C C 13 175.030 0.033 . 1 . . . . 79 Gln C . 19371 1 343 . 1 1 76 76 GLN CA C 13 56.022 0.027 . 1 . . . . 79 Gln CA . 19371 1 344 . 1 1 76 76 GLN CB C 13 28.990 0.035 . 1 . . . . 79 Gln CB . 19371 1 345 . 1 1 76 76 GLN N N 15 122.147 0.023 . 1 . . . . 79 Gln N . 19371 1 346 . 1 1 77 77 CYS H H 1 7.613 0.004 . 1 . . . . 80 Cys H . 19371 1 347 . 1 1 77 77 CYS C C 13 178.617 0.000 . 1 . . . . 80 Cys C . 19371 1 348 . 1 1 77 77 CYS CA C 13 60.222 0.000 . 1 . . . . 80 Cys CA . 19371 1 349 . 1 1 77 77 CYS CB C 13 29.084 0.000 . 1 . . . . 80 Cys CB . 19371 1 350 . 1 1 77 77 CYS N N 15 125.616 0.019 . 1 . . . . 80 Cys N . 19371 1 stop_ save_