data_19370 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19370 _Entry.Title ; calbindin D9k(P47M+C80) calcium 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' . 19370 2 Takahiro Haremaki . . . 19370 3 Jumpei Hamatsu . . . 19370 4 Jin Inoue . . . 19370 5 Hajime Kamoshida . . . 19370 6 Teppei Ikeya . . . 19370 7 Masaki Mishima . . . 19370 8 Tsutomu Mikawa . . . 19370 9 Nobuhiro Hayashi . . . 19370 10 Masahiro Shirakawa . . . 19370 11 Yutaka Ito . . . 19370 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19370 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 19370 '15N chemical shifts' 69 19370 '1H chemical shifts' 69 19370 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 . 19370 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19369 'calbindin D9k Apo-form' 19370 BMRB 19371 'calbindin D9k magnesium bound-form' 19370 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 19370 _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 . . . 19370 1 2 Takahiro Haremaki . . . 19370 1 3 Jumpei Hamatsu . . . 19370 1 4 Jin Inoue . . . 19370 1 5 Hajime Kamoshida . . . 19370 1 6 Teppei Ikeya . . . 19370 1 7 Masaki Mishima . . . 19370 1 8 Tsutomu Mikawa . . . 19370 1 9 Nobuhiro Hayashi . . . 19370 1 10 Masahiro Shirakawa . . . 19370 1 11 Yutaka Ito . . . 19370 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calbindin D9k' 19370 1 'cytosolic Ca2+ concentration' 19370 1 'HeLa cells' 19370 1 'In-cell NMR' 19370 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19370 _Assembly.ID 1 _Assembly.Name 'calbindin D9k calcium 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_calcium_bound-form A . yes native no no . . . 19370 1 2 'calcium ion' 2 $entity_CA A . no native no no . . . 19370 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'calcium binding' 19370 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calbindin_D9k_calcium_bound-form _Entity.Sf_category entity _Entity.Sf_framecode calbindin_D9k_calcium_bound-form _Entity.Entry_ID 19370 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calbindin_D9k_calcium_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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 . . . . 19370 1 2 no BMRB 19371 . calbindin_D9k_magnesium_bound-form . . . . . 100.00 77 100.00 100.00 5.66e-45 . . . . 19370 1 3 no DBJ BAI46392 . "S100 calcium binding protein G [synthetic construct]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 4 no EMBL CAA46699 . "calbindin-D9k [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 5 no GB AAA35637 . "calbindin D-9k, partial [Homo sapiens]" . . . . . 97.40 79 98.67 98.67 1.01e-41 . . . . 19370 1 6 no GB AAA35638 . "calbindin D-9k [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 7 no GB AAI11918 . "S100G protein, partial [synthetic construct]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 8 no GB AAI12175 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 9 no GB EAW98916 . "S100 calcium binding protein G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 10 no REF NP_004048 . "protein S100-G [Homo sapiens]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 11 no REF XP_001102900 . "PREDICTED: protein S100-G [Macaca mulatta]" . . . . . 98.70 79 97.37 98.68 6.52e-42 . . . . 19370 1 12 no REF XP_001139782 . "PREDICTED: protein S100-G [Pan troglodytes]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 13 no REF XP_002831466 . "PREDICTED: protein S100-G [Pongo abelii]" . . . . . 98.70 79 98.68 98.68 2.20e-42 . . . . 19370 1 14 no REF XP_003261140 . "PREDICTED: protein S100-G [Nomascus leucogenys]" . . . . . 98.70 79 97.37 97.37 1.98e-41 . . . . 19370 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 . . . . 19370 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Calcium binding' 19370 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 . 19370 1 2 5 LYS . 19370 1 3 6 SER . 19370 1 4 7 PRO . 19370 1 5 8 GLU . 19370 1 6 9 GLU . 19370 1 7 10 LEU . 19370 1 8 11 LYS . 19370 1 9 12 ARG . 19370 1 10 13 ILE . 19370 1 11 14 PHE . 19370 1 12 15 GLU . 19370 1 13 16 LYS . 19370 1 14 17 TYR . 19370 1 15 18 ALA . 19370 1 16 19 ALA . 19370 1 17 20 LYS . 19370 1 18 21 GLU . 19370 1 19 22 GLY . 19370 1 20 23 ASP . 19370 1 21 24 PRO . 19370 1 22 25 ASP . 19370 1 23 26 GLN . 19370 1 24 27 LEU . 19370 1 25 28 SER . 19370 1 26 29 LYS . 19370 1 27 30 ASP . 19370 1 28 31 GLU . 19370 1 29 32 LEU . 19370 1 30 33 LYS . 19370 1 31 34 LEU . 19370 1 32 35 LEU . 19370 1 33 36 ILE . 19370 1 34 37 GLN . 19370 1 35 38 ALA . 19370 1 36 39 GLU . 19370 1 37 40 PHE . 19370 1 38 41 PRO . 19370 1 39 42 SER . 19370 1 40 43 LEU . 19370 1 41 44 LEU . 19370 1 42 45 LYS . 19370 1 43 46 GLY . 19370 1 44 47 MET . 19370 1 45 48 ASN . 19370 1 46 49 THR . 19370 1 47 50 LEU . 19370 1 48 51 ASP . 19370 1 49 52 ASP . 19370 1 50 53 LEU . 19370 1 51 54 PHE . 19370 1 52 55 GLN . 19370 1 53 56 GLU . 19370 1 54 57 LEU . 19370 1 55 58 ASP . 19370 1 56 59 LYS . 19370 1 57 60 ASN . 19370 1 58 61 GLY . 19370 1 59 62 ASP . 19370 1 60 63 GLY . 19370 1 61 64 GLU . 19370 1 62 65 VAL . 19370 1 63 66 SER . 19370 1 64 67 PHE . 19370 1 65 68 GLU . 19370 1 66 69 GLU . 19370 1 67 70 PHE . 19370 1 68 71 GLN . 19370 1 69 72 VAL . 19370 1 70 73 LEU . 19370 1 71 74 VAL . 19370 1 72 75 LYS . 19370 1 73 76 LYS . 19370 1 74 77 ILE . 19370 1 75 78 SER . 19370 1 76 79 GLN . 19370 1 77 80 CYS . 19370 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 19370 1 . LYS 2 2 19370 1 . SER 3 3 19370 1 . PRO 4 4 19370 1 . GLU 5 5 19370 1 . GLU 6 6 19370 1 . LEU 7 7 19370 1 . LYS 8 8 19370 1 . ARG 9 9 19370 1 . ILE 10 10 19370 1 . PHE 11 11 19370 1 . GLU 12 12 19370 1 . LYS 13 13 19370 1 . TYR 14 14 19370 1 . ALA 15 15 19370 1 . ALA 16 16 19370 1 . LYS 17 17 19370 1 . GLU 18 18 19370 1 . GLY 19 19 19370 1 . ASP 20 20 19370 1 . PRO 21 21 19370 1 . ASP 22 22 19370 1 . GLN 23 23 19370 1 . LEU 24 24 19370 1 . SER 25 25 19370 1 . LYS 26 26 19370 1 . ASP 27 27 19370 1 . GLU 28 28 19370 1 . LEU 29 29 19370 1 . LYS 30 30 19370 1 . LEU 31 31 19370 1 . LEU 32 32 19370 1 . ILE 33 33 19370 1 . GLN 34 34 19370 1 . ALA 35 35 19370 1 . GLU 36 36 19370 1 . PHE 37 37 19370 1 . PRO 38 38 19370 1 . SER 39 39 19370 1 . LEU 40 40 19370 1 . LEU 41 41 19370 1 . LYS 42 42 19370 1 . GLY 43 43 19370 1 . MET 44 44 19370 1 . ASN 45 45 19370 1 . THR 46 46 19370 1 . LEU 47 47 19370 1 . ASP 48 48 19370 1 . ASP 49 49 19370 1 . LEU 50 50 19370 1 . PHE 51 51 19370 1 . GLN 52 52 19370 1 . GLU 53 53 19370 1 . LEU 54 54 19370 1 . ASP 55 55 19370 1 . LYS 56 56 19370 1 . ASN 57 57 19370 1 . GLY 58 58 19370 1 . ASP 59 59 19370 1 . GLY 60 60 19370 1 . GLU 61 61 19370 1 . VAL 62 62 19370 1 . SER 63 63 19370 1 . PHE 64 64 19370 1 . GLU 65 65 19370 1 . GLU 66 66 19370 1 . PHE 67 67 19370 1 . GLN 68 68 19370 1 . VAL 69 69 19370 1 . LEU 70 70 19370 1 . VAL 71 71 19370 1 . LYS 72 72 19370 1 . LYS 73 73 19370 1 . ILE 74 74 19370 1 . SER 75 75 19370 1 . GLN 76 76 19370 1 . CYS 77 77 19370 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19370 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM 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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 40.078 _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 'CALCIUM ION' BMRB 19370 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19370 2 CA 'Three letter code' 19370 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 CA $chem_comp_CA 19370 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 CA CA 19370 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 19370 _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_calcium_bound-form . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19370 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 19370 _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_calcium_bound-form . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star (DE3) pLysS' . . . . . . . . . . . . . . . pET3a . . . . . . 19370 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 19370 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _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/Ca/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 Ca _Chem_comp.Formula_weight 40.078 _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 RCSB _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19370 CA [Ca++] SMILES CACTVS 3.341 19370 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19370 CA [Ca+2] SMILES ACDLabs 10.04 19370 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19370 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19370 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19370 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 19370 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19370 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19370 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19370 _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 calcium bound-form' '[U-100% 13C; U-100% 15N]' . . 1 $calbindin_D9k_calcium_bound-form . . 1.5 . . mM . . . . 19370 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19370 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19370 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 19370 _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 . mM 19370 1 pH 7.4 . pH 19370 1 pressure 1 . atm 19370 1 temperature 310 . K 19370 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 19370 _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 . . 19370 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19370 1 stop_ save_ save_QME _Software.Sf_category software _Software.Sf_framecode QME _Software.Entry_ID 19370 _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' . . 19370 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19370 2 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19370 _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 . . 19370 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19370 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 19370 _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 19370 _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 . . . 19370 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 19370 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19370 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19370 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19370 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19370 1 5 '3D CBCANH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19370 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19370 _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 . . . . . . . . . 19370 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19370 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19370 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 19370 _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' . . . 19370 1 2 '3D HNCO' . . . 19370 1 3 '3D HN(CA)CO' . . . 19370 1 4 '3D CBCA(CO)NH' . . . 19370 1 5 '3D CBCANH' . . . 19370 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 C C 13 176.373 0.000 . 1 . . . . 4 LYS C . 19370 1 2 . 1 1 1 1 LYS CA C 13 56.563 0.009 . 1 . . . . 4 LYS CA . 19370 1 3 . 1 1 1 1 LYS CB C 13 33.144 0.098 . 1 . . . . 4 LYS CB . 19370 1 4 . 1 1 2 2 LYS H H 1 8.347 0.004 . 1 . . . . 5 LYS H . 19370 1 5 . 1 1 2 2 LYS C C 13 175.917 0.018 . 1 . . . . 5 LYS C . 19370 1 6 . 1 1 2 2 LYS CA C 13 55.275 0.018 . 1 . . . . 5 LYS CA . 19370 1 7 . 1 1 2 2 LYS CB C 13 34.553 0.003 . 1 . . . . 5 LYS CB . 19370 1 8 . 1 1 2 2 LYS N N 15 124.133 0.048 . 1 . . . . 5 LYS N . 19370 1 9 . 1 1 3 3 SER H H 1 8.795 0.016 . 1 . . . . 6 SER H . 19370 1 10 . 1 1 3 3 SER C C 13 173.220 0.000 . 1 . . . . 6 SER C . 19370 1 11 . 1 1 3 3 SER CA C 13 56.614 0.000 . 1 . . . . 6 SER CA . 19370 1 12 . 1 1 3 3 SER CB C 13 63.249 0.000 . 1 . . . . 6 SER CB . 19370 1 13 . 1 1 3 3 SER N N 15 121.488 0.057 . 1 . . . . 6 SER N . 19370 1 14 . 1 1 4 4 PRO C C 13 179.514 0.048 . 1 . . . . 7 PRO C . 19370 1 15 . 1 1 4 4 PRO CA C 13 66.169 0.000 . 1 . . . . 7 PRO CA . 19370 1 16 . 1 1 4 4 PRO CB C 13 31.922 0.000 . 1 . . . . 7 PRO CB . 19370 1 17 . 1 1 5 5 GLU H H 1 8.636 0.005 . 1 . . . . 8 GLU H . 19370 1 18 . 1 1 5 5 GLU C C 13 179.156 0.016 . 1 . . . . 8 GLU C . 19370 1 19 . 1 1 5 5 GLU CA C 13 60.187 0.001 . 1 . . . . 8 GLU CA . 19370 1 20 . 1 1 5 5 GLU CB C 13 29.128 0.003 . 1 . . . . 8 GLU CB . 19370 1 21 . 1 1 5 5 GLU N N 15 119.463 0.032 . 1 . . . . 8 GLU N . 19370 1 22 . 1 1 6 6 GLU H H 1 7.853 0.005 . 1 . . . . 9 GLU H . 19370 1 23 . 1 1 6 6 GLU C C 13 179.441 0.008 . 1 . . . . 9 GLU C . 19370 1 24 . 1 1 6 6 GLU CA C 13 59.132 0.003 . 1 . . . . 9 GLU CA . 19370 1 25 . 1 1 6 6 GLU CB C 13 30.150 0.008 . 1 . . . . 9 GLU CB . 19370 1 26 . 1 1 6 6 GLU N N 15 123.214 0.043 . 1 . . . . 9 GLU N . 19370 1 27 . 1 1 7 7 LEU H H 1 8.440 0.008 . 1 . . . . 10 LEU H . 19370 1 28 . 1 1 7 7 LEU C C 13 178.636 0.014 . 1 . . . . 10 LEU C . 19370 1 29 . 1 1 7 7 LEU CA C 13 58.299 0.020 . 1 . . . . 10 LEU CA . 19370 1 30 . 1 1 7 7 LEU CB C 13 42.138 0.042 . 1 . . . . 10 LEU CB . 19370 1 31 . 1 1 7 7 LEU N N 15 121.406 0.046 . 1 . . . . 10 LEU N . 19370 1 32 . 1 1 8 8 LYS H H 1 8.071 0.007 . 1 . . . . 11 LYS H . 19370 1 33 . 1 1 8 8 LYS C C 13 177.591 0.004 . 1 . . . . 11 LYS C . 19370 1 34 . 1 1 8 8 LYS CA C 13 59.941 0.011 . 1 . . . . 11 LYS CA . 19370 1 35 . 1 1 8 8 LYS CB C 13 32.256 0.002 . 1 . . . . 11 LYS CB . 19370 1 36 . 1 1 8 8 LYS N N 15 121.986 0.067 . 1 . . . . 11 LYS N . 19370 1 37 . 1 1 9 9 ARG H H 1 7.594 0.003 . 1 . . . . 12 ARG H . 19370 1 38 . 1 1 9 9 ARG C C 13 179.933 0.003 . 1 . . . . 12 ARG C . 19370 1 39 . 1 1 9 9 ARG CA C 13 59.515 0.086 . 1 . . . . 12 ARG CA . 19370 1 40 . 1 1 9 9 ARG CB C 13 30.231 0.036 . 1 . . . . 12 ARG CB . 19370 1 41 . 1 1 9 9 ARG N N 15 119.903 0.021 . 1 . . . . 12 ARG N . 19370 1 42 . 1 1 10 10 ILE H H 1 8.176 0.005 . 1 . . . . 13 ILE H . 19370 1 43 . 1 1 10 10 ILE C C 13 176.745 0.003 . 1 . . . . 13 ILE C . 19370 1 44 . 1 1 10 10 ILE CA C 13 65.876 0.006 . 1 . . . . 13 ILE CA . 19370 1 45 . 1 1 10 10 ILE CB C 13 38.750 0.007 . 1 . . . . 13 ILE CB . 19370 1 46 . 1 1 10 10 ILE N N 15 121.939 0.014 . 1 . . . . 13 ILE N . 19370 1 47 . 1 1 11 11 PHE H H 1 8.385 0.002 . 1 . . . . 14 PHE H . 19370 1 48 . 1 1 11 11 PHE C C 13 176.543 0.096 . 1 . . . . 14 PHE C . 19370 1 49 . 1 1 11 11 PHE CA C 13 63.046 0.003 . 1 . . . . 14 PHE CA . 19370 1 50 . 1 1 11 11 PHE CB C 13 39.660 0.000 . 1 . . . . 14 PHE CB . 19370 1 51 . 1 1 11 11 PHE N N 15 122.097 0.012 . 1 . . . . 14 PHE N . 19370 1 52 . 1 1 12 12 GLU H H 1 8.479 0.002 . 1 . . . . 15 GLU H . 19370 1 53 . 1 1 12 12 GLU C C 13 179.180 0.018 . 1 . . . . 15 GLU C . 19370 1 54 . 1 1 12 12 GLU CA C 13 59.139 0.016 . 1 . . . . 15 GLU CA . 19370 1 55 . 1 1 12 12 GLU CB C 13 29.918 0.001 . 1 . . . . 15 GLU CB . 19370 1 56 . 1 1 12 12 GLU N N 15 117.560 0.007 . 1 . . . . 15 GLU N . 19370 1 57 . 1 1 13 13 LYS H H 1 7.691 0.003 . 1 . . . . 16 LYS H . 19370 1 58 . 1 1 13 13 LYS C C 13 178.009 0.002 . 1 . . . . 16 LYS C . 19370 1 59 . 1 1 13 13 LYS CA C 13 58.962 0.053 . 1 . . . . 16 LYS CA . 19370 1 60 . 1 1 13 13 LYS CB C 13 32.307 0.004 . 1 . . . . 16 LYS CB . 19370 1 61 . 1 1 13 13 LYS N N 15 120.910 0.009 . 1 . . . . 16 LYS N . 19370 1 62 . 1 1 14 14 TYR H H 1 7.179 0.003 . 1 . . . . 17 TYR H . 19370 1 63 . 1 1 14 14 TYR C C 13 176.196 0.002 . 1 . . . . 17 TYR C . 19370 1 64 . 1 1 14 14 TYR CA C 13 61.510 0.014 . 1 . . . . 17 TYR CA . 19370 1 65 . 1 1 14 14 TYR CB C 13 39.222 0.021 . 1 . . . . 17 TYR CB . 19370 1 66 . 1 1 14 14 TYR N N 15 116.842 0.008 . 1 . . . . 17 TYR N . 19370 1 67 . 1 1 15 15 ALA H H 1 8.305 0.001 . 1 . . . . 18 ALA H . 19370 1 68 . 1 1 15 15 ALA C C 13 178.982 0.012 . 1 . . . . 18 ALA C . 19370 1 69 . 1 1 15 15 ALA CA C 13 54.233 0.011 . 1 . . . . 18 ALA CA . 19370 1 70 . 1 1 15 15 ALA CB C 13 17.755 0.000 . 1 . . . . 18 ALA CB . 19370 1 71 . 1 1 15 15 ALA N N 15 121.210 0.005 . 1 . . . . 18 ALA N . 19370 1 72 . 1 1 16 16 ALA H H 1 6.826 0.002 . 1 . . . . 19 ALA H . 19370 1 73 . 1 1 16 16 ALA C C 13 177.644 0.005 . 1 . . . . 19 ALA C . 19370 1 74 . 1 1 16 16 ALA CA C 13 52.600 0.073 . 1 . . . . 19 ALA CA . 19370 1 75 . 1 1 16 16 ALA CB C 13 18.999 0.031 . 1 . . . . 19 ALA CB . 19370 1 76 . 1 1 16 16 ALA N N 15 118.817 0.010 . 1 . . . . 19 ALA N . 19370 1 77 . 1 1 17 17 LYS H H 1 7.156 0.003 . 1 . . . . 20 LYS H . 19370 1 78 . 1 1 17 17 LYS C C 13 177.229 0.011 . 1 . . . . 20 LYS C . 19370 1 79 . 1 1 17 17 LYS CA C 13 60.329 0.064 . 1 . . . . 20 LYS CA . 19370 1 80 . 1 1 17 17 LYS CB C 13 32.746 0.010 . 1 . . . . 20 LYS CB . 19370 1 81 . 1 1 17 17 LYS N N 15 122.104 0.025 . 1 . . . . 20 LYS N . 19370 1 82 . 1 1 18 18 GLU H H 1 9.661 0.002 . 1 . . . . 21 GLU H . 19370 1 83 . 1 1 18 18 GLU C C 13 176.144 0.000 . 1 . . . . 21 GLU C . 19370 1 84 . 1 1 18 18 GLU CA C 13 54.233 0.013 . 1 . . . . 21 GLU CA . 19370 1 85 . 1 1 18 18 GLU CB C 13 33.213 0.047 . 1 . . . . 21 GLU CB . 19370 1 86 . 1 1 18 18 GLU N N 15 118.122 0.004 . 1 . . . . 21 GLU N . 19370 1 87 . 1 1 19 19 GLY H H 1 8.871 0.004 . 1 . . . . 22 GLY H . 19370 1 88 . 1 1 19 19 GLY C C 13 173.991 0.000 . 1 . . . . 22 GLY C . 19370 1 89 . 1 1 19 19 GLY CA C 13 46.063 0.033 . 1 . . . . 22 GLY CA . 19370 1 90 . 1 1 19 19 GLY N N 15 114.913 0.016 . 1 . . . . 22 GLY N . 19370 1 91 . 1 1 20 20 ASP H H 1 8.355 0.002 . 1 . . . . 23 ASP H . 19370 1 92 . 1 1 20 20 ASP CA C 13 52.398 0.000 . 1 . . . . 23 ASP CA . 19370 1 93 . 1 1 20 20 ASP CB C 13 41.316 0.000 . 1 . . . . 23 ASP CB . 19370 1 94 . 1 1 20 20 ASP N N 15 129.973 0.028 . 1 . . . . 23 ASP N . 19370 1 95 . 1 1 21 21 PRO C C 13 174.493 0.000 . 1 . . . . 24 PRO C . 19370 1 96 . 1 1 21 21 PRO CA C 13 64.235 0.087 . 1 . . . . 24 PRO CA . 19370 1 97 . 1 1 21 21 PRO CB C 13 31.460 0.005 . 1 . . . . 24 PRO CB . 19370 1 98 . 1 1 22 22 ASP H H 1 8.712 0.001 . 1 . . . . 25 ASP H . 19370 1 99 . 1 1 22 22 ASP C C 13 175.099 0.007 . 1 . . . . 25 ASP C . 19370 1 100 . 1 1 22 22 ASP CA C 13 53.468 0.002 . 1 . . . . 25 ASP CA . 19370 1 101 . 1 1 22 22 ASP CB C 13 42.639 0.012 . 1 . . . . 25 ASP CB . 19370 1 102 . 1 1 22 22 ASP N N 15 118.131 0.007 . 1 . . . . 25 ASP N . 19370 1 103 . 1 1 23 23 GLN H H 1 7.138 0.005 . 1 . . . . 26 GLN H . 19370 1 104 . 1 1 23 23 GLN C C 13 174.310 0.031 . 1 . . . . 26 GLN C . 19370 1 105 . 1 1 23 23 GLN CA C 13 55.032 0.000 . 1 . . . . 26 GLN CA . 19370 1 106 . 1 1 23 23 GLN CB C 13 35.884 0.016 . 1 . . . . 26 GLN CB . 19370 1 107 . 1 1 23 23 GLN N N 15 116.049 0.026 . 1 . . . . 26 GLN N . 19370 1 108 . 1 1 24 24 LEU H H 1 9.499 0.005 . 1 . . . . 27 LEU H . 19370 1 109 . 1 1 24 24 LEU C C 13 176.628 0.001 . 1 . . . . 27 LEU C . 19370 1 110 . 1 1 24 24 LEU CA C 13 53.212 0.009 . 1 . . . . 27 LEU CA . 19370 1 111 . 1 1 24 24 LEU CB C 13 44.436 0.010 . 1 . . . . 27 LEU CB . 19370 1 112 . 1 1 24 24 LEU N N 15 127.490 0.035 . 1 . . . . 27 LEU N . 19370 1 113 . 1 1 25 25 SER H H 1 10.059 0.002 . 1 . . . . 28 SER H . 19370 1 114 . 1 1 25 25 SER C C 13 175.331 0.009 . 1 . . . . 28 SER C . 19370 1 115 . 1 1 25 25 SER CA C 13 56.430 0.038 . 1 . . . . 28 SER CA . 19370 1 116 . 1 1 25 25 SER CB C 13 65.732 0.082 . 1 . . . . 28 SER CB . 19370 1 117 . 1 1 25 25 SER N N 15 123.166 0.007 . 1 . . . . 28 SER N . 19370 1 118 . 1 1 26 26 LYS H H 1 8.647 0.003 . 1 . . . . 29 LYS H . 19370 1 119 . 1 1 26 26 LYS C C 13 178.215 0.005 . 1 . . . . 29 LYS C . 19370 1 120 . 1 1 26 26 LYS CA C 13 61.270 0.009 . 1 . . . . 29 LYS CA . 19370 1 121 . 1 1 26 26 LYS CB C 13 31.169 0.017 . 1 . . . . 29 LYS CB . 19370 1 122 . 1 1 26 26 LYS N N 15 123.565 0.072 . 1 . . . . 29 LYS N . 19370 1 123 . 1 1 27 27 ASP H H 1 7.869 0.003 . 1 . . . . 30 ASP H . 19370 1 124 . 1 1 27 27 ASP C C 13 179.307 0.015 . 1 . . . . 30 ASP C . 19370 1 125 . 1 1 27 27 ASP CA C 13 57.535 0.069 . 1 . . . . 30 ASP CA . 19370 1 126 . 1 1 27 27 ASP CB C 13 41.004 0.018 . 1 . . . . 30 ASP CB . 19370 1 127 . 1 1 27 27 ASP N N 15 118.862 0.052 . 1 . . . . 30 ASP N . 19370 1 128 . 1 1 28 28 GLU H H 1 7.737 0.008 . 1 . . . . 31 GLU H . 19370 1 129 . 1 1 28 28 GLU C C 13 178.793 0.008 . 1 . . . . 31 GLU C . 19370 1 130 . 1 1 28 28 GLU CA C 13 59.529 0.078 . 1 . . . . 31 GLU CA . 19370 1 131 . 1 1 28 28 GLU CB C 13 30.692 0.002 . 1 . . . . 31 GLU CB . 19370 1 132 . 1 1 28 28 GLU N N 15 122.219 0.043 . 1 . . . . 31 GLU N . 19370 1 133 . 1 1 29 29 LEU H H 1 8.684 0.010 . 1 . . . . 32 LEU H . 19370 1 134 . 1 1 29 29 LEU C C 13 177.717 0.000 . 1 . . . . 32 LEU C . 19370 1 135 . 1 1 29 29 LEU CA C 13 57.922 0.017 . 1 . . . . 32 LEU CA . 19370 1 136 . 1 1 29 29 LEU CB C 13 41.050 0.004 . 1 . . . . 32 LEU CB . 19370 1 137 . 1 1 29 29 LEU N N 15 121.060 0.011 . 1 . . . . 32 LEU N . 19370 1 138 . 1 1 30 30 LYS H H 1 8.122 0.002 . 1 . . . . 33 LYS H . 19370 1 139 . 1 1 30 30 LYS C C 13 177.713 0.029 . 1 . . . . 33 LYS C . 19370 1 140 . 1 1 30 30 LYS CA C 13 60.708 0.024 . 1 . . . . 33 LYS CA . 19370 1 141 . 1 1 30 30 LYS CB C 13 32.044 0.011 . 1 . . . . 33 LYS CB . 19370 1 142 . 1 1 30 30 LYS N N 15 121.042 0.041 . 1 . . . . 33 LYS N . 19370 1 143 . 1 1 31 31 LEU H H 1 7.446 0.005 . 1 . . . . 34 LEU H . 19370 1 144 . 1 1 31 31 LEU C C 13 178.250 0.017 . 1 . . . . 34 LEU C . 19370 1 145 . 1 1 31 31 LEU CA C 13 57.788 0.069 . 1 . . . . 34 LEU CA . 19370 1 146 . 1 1 31 31 LEU CB C 13 42.055 0.016 . 1 . . . . 34 LEU CB . 19370 1 147 . 1 1 31 31 LEU N N 15 119.678 0.010 . 1 . . . . 34 LEU N . 19370 1 148 . 1 1 32 32 LEU H H 1 7.816 0.002 . 1 . . . . 35 LEU H . 19370 1 149 . 1 1 32 32 LEU C C 13 179.037 0.009 . 1 . . . . 35 LEU C . 19370 1 150 . 1 1 32 32 LEU CA C 13 58.889 0.000 . 1 . . . . 35 LEU CA . 19370 1 151 . 1 1 32 32 LEU CB C 13 42.580 0.028 . 1 . . . . 35 LEU CB . 19370 1 152 . 1 1 32 32 LEU N N 15 123.471 0.004 . 1 . . . . 35 LEU N . 19370 1 153 . 1 1 33 33 ILE H H 1 8.658 0.005 . 1 . . . . 36 ILE H . 19370 1 154 . 1 1 33 33 ILE C C 13 177.922 0.003 . 1 . . . . 36 ILE C . 19370 1 155 . 1 1 33 33 ILE CA C 13 65.505 0.091 . 1 . . . . 36 ILE CA . 19370 1 156 . 1 1 33 33 ILE CB C 13 37.395 0.025 . 1 . . . . 36 ILE CB . 19370 1 157 . 1 1 33 33 ILE N N 15 121.171 0.025 . 1 . . . . 36 ILE N . 19370 1 158 . 1 1 34 34 GLN H H 1 8.187 0.002 . 1 . . . . 37 GLN H . 19370 1 159 . 1 1 34 34 GLN C C 13 177.150 0.004 . 1 . . . . 37 GLN C . 19370 1 160 . 1 1 34 34 GLN CA C 13 59.387 0.035 . 1 . . . . 37 GLN CA . 19370 1 161 . 1 1 34 34 GLN CB C 13 28.827 0.000 . 1 . . . . 37 GLN CB . 19370 1 162 . 1 1 34 34 GLN N N 15 117.559 0.002 . 1 . . . . 37 GLN N . 19370 1 163 . 1 1 35 35 ALA H H 1 7.624 0.003 . 1 . . . . 38 ALA H . 19370 1 164 . 1 1 35 35 ALA C C 13 179.757 0.014 . 1 . . . . 38 ALA C . 19370 1 165 . 1 1 35 35 ALA CA C 13 54.203 0.035 . 1 . . . . 38 ALA CA . 19370 1 166 . 1 1 35 35 ALA CB C 13 20.724 0.093 . 1 . . . . 38 ALA CB . 19370 1 167 . 1 1 35 35 ALA N N 15 118.290 0.005 . 1 . . . . 38 ALA N . 19370 1 168 . 1 1 36 36 GLU H H 1 8.131 0.002 . 1 . . . . 39 GLU H . 19370 1 169 . 1 1 36 36 GLU C C 13 176.753 0.009 . 1 . . . . 39 GLU C . 19370 1 170 . 1 1 36 36 GLU CA C 13 56.218 0.046 . 1 . . . . 39 GLU CA . 19370 1 171 . 1 1 36 36 GLU CB C 13 30.965 0.005 . 1 . . . . 39 GLU CB . 19370 1 172 . 1 1 36 36 GLU N N 15 114.482 0.006 . 1 . . . . 39 GLU N . 19370 1 173 . 1 1 37 37 PHE H H 1 8.199 0.002 . 1 . . . . 40 PHE H . 19370 1 174 . 1 1 37 37 PHE C C 13 173.179 0.000 . 1 . . . . 40 PHE C . 19370 1 175 . 1 1 37 37 PHE CA C 13 54.915 0.000 . 1 . . . . 40 PHE CA . 19370 1 176 . 1 1 37 37 PHE CB C 13 41.443 0.000 . 1 . . . . 40 PHE CB . 19370 1 177 . 1 1 37 37 PHE N N 15 117.756 0.024 . 1 . . . . 40 PHE N . 19370 1 178 . 1 1 38 38 PRO CA C 13 65.424 0.000 . 1 . . . . 41 PRO CA . 19370 1 179 . 1 1 38 38 PRO CB C 13 31.217 0.000 . 1 . . . . 41 PRO CB . 19370 1 180 . 1 1 39 39 SER H H 1 8.311 0.003 . 1 . . . . 42 SER H . 19370 1 181 . 1 1 39 39 SER CA C 13 60.661 0.043 . 1 . . . . 42 SER CA . 19370 1 182 . 1 1 39 39 SER CB C 13 62.550 0.009 . 1 . . . . 42 SER CB . 19370 1 183 . 1 1 39 39 SER N N 15 116.370 0.043 . 1 . . . . 42 SER N . 19370 1 184 . 1 1 40 40 LEU H H 1 7.961 0.008 . 1 . . . . 43 LEU H . 19370 1 185 . 1 1 40 40 LEU C C 13 177.905 0.002 . 1 . . . . 43 LEU C . 19370 1 186 . 1 1 40 40 LEU CA C 13 57.098 0.001 . 1 . . . . 43 LEU CA . 19370 1 187 . 1 1 40 40 LEU CB C 13 42.594 0.014 . 1 . . . . 43 LEU CB . 19370 1 188 . 1 1 40 40 LEU N N 15 123.582 0.046 . 1 . . . . 43 LEU N . 19370 1 189 . 1 1 41 41 LEU H H 1 7.396 0.002 . 1 . . . . 44 LEU H . 19370 1 190 . 1 1 41 41 LEU C C 13 176.798 0.007 . 1 . . . . 44 LEU C . 19370 1 191 . 1 1 41 41 LEU CA C 13 54.692 0.052 . 1 . . . . 44 LEU CA . 19370 1 192 . 1 1 41 41 LEU CB C 13 41.237 0.038 . 1 . . . . 44 LEU CB . 19370 1 193 . 1 1 41 41 LEU N N 15 117.951 0.012 . 1 . . . . 44 LEU N . 19370 1 194 . 1 1 42 42 LYS H H 1 7.405 0.002 . 1 . . . . 45 LYS H . 19370 1 195 . 1 1 42 42 LYS C C 13 176.733 0.000 . 1 . . . . 45 LYS C . 19370 1 196 . 1 1 42 42 LYS CA C 13 56.480 0.000 . 1 . . . . 45 LYS CA . 19370 1 197 . 1 1 42 42 LYS CB C 13 32.936 0.000 . 1 . . . . 45 LYS CB . 19370 1 198 . 1 1 42 42 LYS N N 15 122.020 0.017 . 1 . . . . 45 LYS N . 19370 1 199 . 1 1 45 45 ASN C C 13 175.317 0.000 . 1 . . . . 48 ASN C . 19370 1 200 . 1 1 45 45 ASN CA C 13 53.982 0.000 . 1 . . . . 48 ASN CA . 19370 1 201 . 1 1 45 45 ASN CB C 13 39.474 0.000 . 1 . . . . 48 ASN CB . 19370 1 202 . 1 1 46 46 THR H H 1 8.090 0.001 . 1 . . . . 49 THR H . 19370 1 203 . 1 1 46 46 THR C C 13 175.236 0.000 . 1 . . . . 49 THR C . 19370 1 204 . 1 1 46 46 THR CA C 13 61.527 0.000 . 1 . . . . 49 THR CA . 19370 1 205 . 1 1 46 46 THR CB C 13 71.224 0.000 . 1 . . . . 49 THR CB . 19370 1 206 . 1 1 46 46 THR N N 15 113.603 0.010 . 1 . . . . 49 THR N . 19370 1 207 . 1 1 47 47 LEU C C 13 178.360 0.000 . 1 . . . . 50 LEU C . 19370 1 208 . 1 1 47 47 LEU CA C 13 57.336 0.000 . 1 . . . . 50 LEU CA . 19370 1 209 . 1 1 47 47 LEU CB C 13 41.248 0.000 . 1 . . . . 50 LEU CB . 19370 1 210 . 1 1 48 48 ASP H H 1 8.079 0.001 . 1 . . . . 51 ASP H . 19370 1 211 . 1 1 48 48 ASP C C 13 178.542 0.003 . 1 . . . . 51 ASP C . 19370 1 212 . 1 1 48 48 ASP CA C 13 58.256 0.053 . 1 . . . . 51 ASP CA . 19370 1 213 . 1 1 48 48 ASP CB C 13 40.543 0.009 . 1 . . . . 51 ASP CB . 19370 1 214 . 1 1 48 48 ASP N N 15 120.108 0.006 . 1 . . . . 51 ASP N . 19370 1 215 . 1 1 49 49 ASP H H 1 7.730 0.002 . 1 . . . . 52 ASP H . 19370 1 216 . 1 1 49 49 ASP C C 13 178.858 0.002 . 1 . . . . 52 ASP C . 19370 1 217 . 1 1 49 49 ASP CA C 13 57.387 0.029 . 1 . . . . 52 ASP CA . 19370 1 218 . 1 1 49 49 ASP CB C 13 40.536 0.013 . 1 . . . . 52 ASP CB . 19370 1 219 . 1 1 49 49 ASP N N 15 121.590 0.024 . 1 . . . . 52 ASP N . 19370 1 220 . 1 1 50 50 LEU H H 1 8.011 0.001 . 1 . . . . 53 LEU H . 19370 1 221 . 1 1 50 50 LEU C C 13 178.164 0.002 . 1 . . . . 53 LEU C . 19370 1 222 . 1 1 50 50 LEU CA C 13 57.646 0.009 . 1 . . . . 53 LEU CA . 19370 1 223 . 1 1 50 50 LEU CB C 13 42.079 0.000 . 1 . . . . 53 LEU CB . 19370 1 224 . 1 1 50 50 LEU N N 15 123.904 0.046 . 1 . . . . 53 LEU N . 19370 1 225 . 1 1 51 51 PHE H H 1 8.818 0.002 . 1 . . . . 54 PHE H . 19370 1 226 . 1 1 51 51 PHE C C 13 176.290 0.005 . 1 . . . . 54 PHE C . 19370 1 227 . 1 1 51 51 PHE CA C 13 63.473 0.072 . 1 . . . . 54 PHE CA . 19370 1 228 . 1 1 51 51 PHE CB C 13 39.733 0.007 . 1 . . . . 54 PHE CB . 19370 1 229 . 1 1 51 51 PHE N N 15 121.076 0.009 . 1 . . . . 54 PHE N . 19370 1 230 . 1 1 52 52 GLN H H 1 7.793 0.002 . 1 . . . . 55 GLN H . 19370 1 231 . 1 1 52 52 GLN C C 13 177.889 0.000 . 1 . . . . 55 GLN C . 19370 1 232 . 1 1 52 52 GLN CA C 13 58.659 0.016 . 1 . . . . 55 GLN CA . 19370 1 233 . 1 1 52 52 GLN CB C 13 28.625 0.012 . 1 . . . . 55 GLN CB . 19370 1 234 . 1 1 52 52 GLN N N 15 116.713 0.005 . 1 . . . . 55 GLN N . 19370 1 235 . 1 1 53 53 GLU H H 1 7.615 0.002 . 1 . . . . 56 GLU H . 19370 1 236 . 1 1 53 53 GLU C C 13 178.097 0.010 . 1 . . . . 56 GLU C . 19370 1 237 . 1 1 53 53 GLU CA C 13 58.664 0.016 . 1 . . . . 56 GLU CA . 19370 1 238 . 1 1 53 53 GLU CB C 13 29.616 0.032 . 1 . . . . 56 GLU CB . 19370 1 239 . 1 1 53 53 GLU N N 15 120.344 0.008 . 1 . . . . 56 GLU N . 19370 1 240 . 1 1 54 54 LEU H H 1 7.802 0.007 . 1 . . . . 57 LEU H . 19370 1 241 . 1 1 54 54 LEU C C 13 179.161 0.010 . 1 . . . . 57 LEU C . 19370 1 242 . 1 1 54 54 LEU CA C 13 55.795 0.015 . 1 . . . . 57 LEU CA . 19370 1 243 . 1 1 54 54 LEU CB C 13 43.424 0.027 . 1 . . . . 57 LEU CB . 19370 1 244 . 1 1 54 54 LEU N N 15 117.539 0.055 . 1 . . . . 57 LEU N . 19370 1 245 . 1 1 55 55 ASP H H 1 7.842 0.002 . 1 . . . . 58 ASP H . 19370 1 246 . 1 1 55 55 ASP C C 13 177.090 0.002 . 1 . . . . 58 ASP C . 19370 1 247 . 1 1 55 55 ASP CA C 13 52.983 0.032 . 1 . . . . 58 ASP CA . 19370 1 248 . 1 1 55 55 ASP CB C 13 38.210 0.003 . 1 . . . . 58 ASP CB . 19370 1 249 . 1 1 55 55 ASP N N 15 119.486 0.024 . 1 . . . . 58 ASP N . 19370 1 250 . 1 1 56 56 LYS H H 1 8.013 0.001 . 1 . . . . 59 LYS H . 19370 1 251 . 1 1 56 56 LYS C C 13 178.123 0.006 . 1 . . . . 59 LYS C . 19370 1 252 . 1 1 56 56 LYS CA C 13 58.417 0.023 . 1 . . . . 59 LYS CA . 19370 1 253 . 1 1 56 56 LYS CB C 13 33.092 0.023 . 1 . . . . 59 LYS CB . 19370 1 254 . 1 1 56 56 LYS N N 15 128.680 0.003 . 1 . . . . 59 LYS N . 19370 1 255 . 1 1 57 57 ASN H H 1 7.916 0.001 . 1 . . . . 60 ASN H . 19370 1 256 . 1 1 57 57 ASN C C 13 176.346 0.017 . 1 . . . . 60 ASN C . 19370 1 257 . 1 1 57 57 ASN CA C 13 51.931 0.005 . 1 . . . . 60 ASN CA . 19370 1 258 . 1 1 57 57 ASN CB C 13 37.034 0.052 . 1 . . . . 60 ASN CB . 19370 1 259 . 1 1 57 57 ASN N N 15 114.152 0.013 . 1 . . . . 60 ASN N . 19370 1 260 . 1 1 58 58 GLY H H 1 7.532 0.002 . 1 . . . . 61 GLY H . 19370 1 261 . 1 1 58 58 GLY C C 13 174.843 0.010 . 1 . . . . 61 GLY C . 19370 1 262 . 1 1 58 58 GLY CA C 13 47.771 0.016 . 1 . . . . 61 GLY CA . 19370 1 263 . 1 1 58 58 GLY N N 15 110.963 0.005 . 1 . . . . 61 GLY N . 19370 1 264 . 1 1 59 59 ASP H H 1 8.163 0.007 . 1 . . . . 62 ASP H . 19370 1 265 . 1 1 59 59 ASP C C 13 177.615 0.028 . 1 . . . . 62 ASP C . 19370 1 266 . 1 1 59 59 ASP CA C 13 53.225 0.014 . 1 . . . . 62 ASP CA . 19370 1 267 . 1 1 59 59 ASP CB C 13 40.539 0.000 . 1 . . . . 62 ASP CB . 19370 1 268 . 1 1 59 59 ASP N N 15 120.699 0.065 . 1 . . . . 62 ASP N . 19370 1 269 . 1 1 60 60 GLY H H 1 10.393 0.004 . 1 . . . . 63 GLY H . 19370 1 270 . 1 1 60 60 GLY C C 13 172.831 0.028 . 1 . . . . 63 GLY C . 19370 1 271 . 1 1 60 60 GLY CA C 13 46.018 0.036 . 1 . . . . 63 GLY CA . 19370 1 272 . 1 1 60 60 GLY N N 15 114.991 0.011 . 1 . . . . 63 GLY N . 19370 1 273 . 1 1 61 61 GLU H H 1 7.728 0.002 . 1 . . . . 64 GLU H . 19370 1 274 . 1 1 61 61 GLU C C 13 175.968 0.009 . 1 . . . . 64 GLU C . 19370 1 275 . 1 1 61 61 GLU CA C 13 54.011 0.007 . 1 . . . . 64 GLU CA . 19370 1 276 . 1 1 61 61 GLU CB C 13 34.715 0.087 . 1 . . . . 64 GLU CB . 19370 1 277 . 1 1 61 61 GLU N N 15 120.210 0.012 . 1 . . . . 64 GLU N . 19370 1 278 . 1 1 62 62 VAL H H 1 10.259 0.003 . 1 . . . . 65 VAL H . 19370 1 279 . 1 1 62 62 VAL C C 13 175.619 0.015 . 1 . . . . 65 VAL C . 19370 1 280 . 1 1 62 62 VAL CA C 13 61.400 0.027 . 1 . . . . 65 VAL CA . 19370 1 281 . 1 1 62 62 VAL CB C 13 33.425 0.024 . 1 . . . . 65 VAL CB . 19370 1 282 . 1 1 62 62 VAL N N 15 128.301 0.024 . 1 . . . . 65 VAL N . 19370 1 283 . 1 1 63 63 SER H H 1 9.445 0.002 . 1 . . . . 66 SER H . 19370 1 284 . 1 1 63 63 SER C C 13 175.117 0.001 . 1 . . . . 66 SER C . 19370 1 285 . 1 1 63 63 SER CA C 13 57.359 0.004 . 1 . . . . 66 SER CA . 19370 1 286 . 1 1 63 63 SER CB C 13 66.279 0.098 . 1 . . . . 66 SER CB . 19370 1 287 . 1 1 63 63 SER N N 15 128.410 0.004 . 1 . . . . 66 SER N . 19370 1 288 . 1 1 64 64 PHE H H 1 9.539 0.001 . 1 . . . . 67 PHE H . 19370 1 289 . 1 1 64 64 PHE C C 13 177.658 0.012 . 1 . . . . 67 PHE C . 19370 1 290 . 1 1 64 64 PHE CA C 13 61.979 0.014 . 1 . . . . 67 PHE CA . 19370 1 291 . 1 1 64 64 PHE CB C 13 38.169 0.002 . 1 . . . . 67 PHE CB . 19370 1 292 . 1 1 64 64 PHE N N 15 124.976 0.007 . 1 . . . . 67 PHE N . 19370 1 293 . 1 1 65 65 GLU H H 1 8.330 0.003 . 1 . . . . 68 GLU H . 19370 1 294 . 1 1 65 65 GLU C C 13 180.366 0.012 . 1 . . . . 68 GLU C . 19370 1 295 . 1 1 65 65 GLU CA C 13 59.921 0.000 . 1 . . . . 68 GLU CA . 19370 1 296 . 1 1 65 65 GLU CB C 13 29.419 0.000 . 1 . . . . 68 GLU CB . 19370 1 297 . 1 1 65 65 GLU N N 15 120.114 0.012 . 1 . . . . 68 GLU N . 19370 1 298 . 1 1 66 66 GLU H H 1 7.881 0.002 . 1 . . . . 69 GLU H . 19370 1 299 . 1 1 66 66 GLU C C 13 179.530 0.015 . 1 . . . . 69 GLU C . 19370 1 300 . 1 1 66 66 GLU CA C 13 58.919 0.041 . 1 . . . . 69 GLU CA . 19370 1 301 . 1 1 66 66 GLU CB C 13 29.881 0.021 . 1 . . . . 69 GLU CB . 19370 1 302 . 1 1 66 66 GLU N N 15 123.079 0.018 . 1 . . . . 69 GLU N . 19370 1 303 . 1 1 67 67 PHE H H 1 8.838 0.006 . 1 . . . . 70 PHE H . 19370 1 304 . 1 1 67 67 PHE C C 13 175.955 0.015 . 1 . . . . 70 PHE C . 19370 1 305 . 1 1 67 67 PHE CA C 13 60.181 0.015 . 1 . . . . 70 PHE CA . 19370 1 306 . 1 1 67 67 PHE CB C 13 40.229 0.021 . 1 . . . . 70 PHE CB . 19370 1 307 . 1 1 67 67 PHE N N 15 121.631 0.009 . 1 . . . . 70 PHE N . 19370 1 308 . 1 1 68 68 GLN H H 1 7.535 0.001 . 1 . . . . 71 GLN H . 19370 1 309 . 1 1 68 68 GLN C C 13 177.534 0.008 . 1 . . . . 71 GLN C . 19370 1 310 . 1 1 68 68 GLN CA C 13 58.093 0.023 . 1 . . . . 71 GLN CA . 19370 1 311 . 1 1 68 68 GLN CB C 13 27.866 0.000 . 1 . . . . 71 GLN CB . 19370 1 312 . 1 1 68 68 GLN N N 15 117.375 0.017 . 1 . . . . 71 GLN N . 19370 1 313 . 1 1 69 69 VAL H H 1 7.076 0.008 . 1 . . . . 72 VAL H . 19370 1 314 . 1 1 69 69 VAL C C 13 177.856 0.011 . 1 . . . . 72 VAL C . 19370 1 315 . 1 1 69 69 VAL CA C 13 65.825 0.049 . 1 . . . . 72 VAL CA . 19370 1 316 . 1 1 69 69 VAL CB C 13 31.981 0.006 . 1 . . . . 72 VAL CB . 19370 1 317 . 1 1 69 69 VAL N N 15 119.677 0.040 . 1 . . . . 72 VAL N . 19370 1 318 . 1 1 70 70 LEU H H 1 7.119 0.002 . 1 . . . . 73 LEU H . 19370 1 319 . 1 1 70 70 LEU C C 13 177.802 0.000 . 1 . . . . 73 LEU C . 19370 1 320 . 1 1 70 70 LEU CA C 13 57.166 0.047 . 1 . . . . 73 LEU CA . 19370 1 321 . 1 1 70 70 LEU CB C 13 41.336 0.000 . 1 . . . . 73 LEU CB . 19370 1 322 . 1 1 70 70 LEU N N 15 122.403 0.008 . 1 . . . . 73 LEU N . 19370 1 323 . 1 1 71 71 VAL H H 1 6.931 0.003 . 1 . . . . 74 VAL H . 19370 1 324 . 1 1 71 71 VAL C C 13 177.799 0.036 . 1 . . . . 74 VAL C . 19370 1 325 . 1 1 71 71 VAL CA C 13 66.269 0.056 . 1 . . . . 74 VAL CA . 19370 1 326 . 1 1 71 71 VAL CB C 13 31.289 0.020 . 1 . . . . 74 VAL CB . 19370 1 327 . 1 1 71 71 VAL N N 15 118.371 0.019 . 1 . . . . 74 VAL N . 19370 1 328 . 1 1 72 72 LYS H H 1 7.432 0.006 . 1 . . . . 75 LYS H . 19370 1 329 . 1 1 72 72 LYS C C 13 178.324 0.008 . 1 . . . . 75 LYS C . 19370 1 330 . 1 1 72 72 LYS CA C 13 58.950 0.034 . 1 . . . . 75 LYS CA . 19370 1 331 . 1 1 72 72 LYS CB C 13 32.227 0.003 . 1 . . . . 75 LYS CB . 19370 1 332 . 1 1 72 72 LYS N N 15 120.625 0.020 . 1 . . . . 75 LYS N . 19370 1 333 . 1 1 73 73 LYS H H 1 7.371 0.003 . 1 . . . . 76 LYS H . 19370 1 334 . 1 1 73 73 LYS C C 13 178.683 0.000 . 1 . . . . 76 LYS C . 19370 1 335 . 1 1 73 73 LYS CA C 13 58.638 0.007 . 1 . . . . 76 LYS CA . 19370 1 336 . 1 1 73 73 LYS CB C 13 33.023 0.018 . 1 . . . . 76 LYS CB . 19370 1 337 . 1 1 73 73 LYS N N 15 119.704 0.013 . 1 . . . . 76 LYS N . 19370 1 338 . 1 1 74 74 ILE H H 1 7.612 0.011 . 1 . . . . 77 ILE H . 19370 1 339 . 1 1 74 74 ILE C C 13 176.909 0.018 . 1 . . . . 77 ILE C . 19370 1 340 . 1 1 74 74 ILE CA C 13 62.920 0.094 . 1 . . . . 77 ILE CA . 19370 1 341 . 1 1 74 74 ILE CB C 13 38.302 0.052 . 1 . . . . 77 ILE CB . 19370 1 342 . 1 1 74 74 ILE N N 15 117.172 0.094 . 1 . . . . 77 ILE N . 19370 1 343 . 1 1 75 75 SER H H 1 7.735 0.009 . 1 . . . . 78 SER H . 19370 1 344 . 1 1 75 75 SER CA C 13 59.639 0.000 . 1 . . . . 78 SER CA . 19370 1 345 . 1 1 75 75 SER CB C 13 63.830 0.012 . 1 . . . . 78 SER CB . 19370 1 346 . 1 1 75 75 SER N N 15 117.637 0.097 . 1 . . . . 78 SER N . 19370 1 347 . 1 1 76 76 GLN H H 1 7.718 0.004 . 1 . . . . 79 GLN H . 19370 1 348 . 1 1 76 76 GLN C C 13 174.991 0.000 . 1 . . . . 79 GLN C . 19370 1 349 . 1 1 76 76 GLN CA C 13 55.946 0.075 . 1 . . . . 79 GLN CA . 19370 1 350 . 1 1 76 76 GLN CB C 13 29.322 0.047 . 1 . . . . 79 GLN CB . 19370 1 351 . 1 1 76 76 GLN N N 15 122.226 0.034 . 1 . . . . 79 GLN N . 19370 1 352 . 1 1 77 77 CYS H H 1 7.686 0.005 . 1 . . . . 80 CYS H . 19370 1 353 . 1 1 77 77 CYS C C 13 178.603 0.000 . 1 . . . . 80 CYS C . 19370 1 354 . 1 1 77 77 CYS CA C 13 59.997 0.000 . 1 . . . . 80 CYS CA . 19370 1 355 . 1 1 77 77 CYS CB C 13 29.203 0.000 . 1 . . . . 80 CYS CB . 19370 1 356 . 1 1 77 77 CYS N N 15 125.617 0.029 . 1 . . . . 80 CYS N . 19370 1 stop_ save_