data_27995 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27995 _Entry.Title ; chemical shift assignments for phosphorylated RCAN1 residues 89-197 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-09 _Entry.Accession_date 2019-08-09 _Entry.Last_release_date 2019-08-09 _Entry.Original_release_date 2019-08-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Wolfgang Peti . . . . 27995 2 Yang Li . . . . 27995 3 Rebecca Page . . . . 27995 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27995 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 27995 '15N chemical shifts' 87 27995 '1H chemical shifts' 87 27995 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-09-24 2019-08-09 update BMRB 'update entry citation' 27995 1 . . 2020-07-09 2019-08-09 original author 'original release' 27995 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27994 'RCAN1 residues 89-197' 27995 BMRB 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27995 BMRB 27997 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' 27995 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27995 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32936779 _Citation.DOI 10.1126/sciadv.aba3681 _Citation.Full_citation . _Citation.Title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 6 _Citation.Journal_issue 27 _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 3681 _Citation.Page_last 3681 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yang Li Y. . . . 27995 1 2 Sarah Sheftic S. R. . . 27995 1 3 Simina Grigoriu S. . . . 27995 1 4 Charles Schwieters C. D. . . 27995 1 5 Rebecca Page R. . . . 27995 1 6 Wolfgang Peti W. . . . 27995 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27995 _Assembly.ID 1 _Assembly.Name 'phosphorylated RCAN1 residues 89-197' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RCAN1 1 $phosphorylated_RCAN1_89-197 A . yes native no no . . . 27995 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_phosphorylated_RCAN1_89-197 _Entity.Sf_category entity _Entity.Sf_framecode phosphorylated_RCAN1_89-197 _Entity.Entry_ID 27995 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name phosphorylated_RCAN1_89-197 _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 ; GHMLHIGSSHLAPPNPDKQF LIXPPAXPPVGWKQVEDAXP VINYDLLYAISKLGPGEKYE LHAATDXXPSVVITVCESDQ EKEEEEEMERMRRPKPKIIQ TRRPEYXPIHLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue L 4 is residue L 89 in RCAN1 sequence' _Entity.Polymer_author_seq_details ; GHM are cloning artifact; RCAN1 sequence starts with LHIG; residues S108, S112, T124, T152, T153 and T192 are phosphorylated. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; V158I H159T ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 yes UNP P53805-2 . . . . . . . . . . . . . . . . 27995 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 . GLY . 27995 1 2 . HIS . 27995 1 3 . MET . 27995 1 4 . LEU . 27995 1 5 . HIS . 27995 1 6 . ILE . 27995 1 7 . GLY . 27995 1 8 . SER . 27995 1 9 . SER . 27995 1 10 . HIS . 27995 1 11 . LEU . 27995 1 12 . ALA . 27995 1 13 . PRO . 27995 1 14 . PRO . 27995 1 15 . ASN . 27995 1 16 . PRO . 27995 1 17 . ASP . 27995 1 18 . LYS . 27995 1 19 . GLN . 27995 1 20 . PHE . 27995 1 21 . LEU . 27995 1 22 . ILE . 27995 1 23 . SEP . 27995 1 24 . PRO . 27995 1 25 . PRO . 27995 1 26 . ALA . 27995 1 27 . SEP . 27995 1 28 . PRO . 27995 1 29 . PRO . 27995 1 30 . VAL . 27995 1 31 . GLY . 27995 1 32 . TRP . 27995 1 33 . LYS . 27995 1 34 . GLN . 27995 1 35 . VAL . 27995 1 36 . GLU . 27995 1 37 . ASP . 27995 1 38 . ALA . 27995 1 39 . TPO . 27995 1 40 . PRO . 27995 1 41 . VAL . 27995 1 42 . ILE . 27995 1 43 . ASN . 27995 1 44 . TYR . 27995 1 45 . ASP . 27995 1 46 . LEU . 27995 1 47 . LEU . 27995 1 48 . TYR . 27995 1 49 . ALA . 27995 1 50 . ILE . 27995 1 51 . SER . 27995 1 52 . LYS . 27995 1 53 . LEU . 27995 1 54 . GLY . 27995 1 55 . PRO . 27995 1 56 . GLY . 27995 1 57 . GLU . 27995 1 58 . LYS . 27995 1 59 . TYR . 27995 1 60 . GLU . 27995 1 61 . LEU . 27995 1 62 . HIS . 27995 1 63 . ALA . 27995 1 64 . ALA . 27995 1 65 . THR . 27995 1 66 . ASP . 27995 1 67 . TPO . 27995 1 68 . TPO . 27995 1 69 . PRO . 27995 1 70 . SER . 27995 1 71 . VAL . 27995 1 72 . VAL . 27995 1 73 . ILE . 27995 1 74 . THR . 27995 1 75 . VAL . 27995 1 76 . CYS . 27995 1 77 . GLU . 27995 1 78 . SER . 27995 1 79 . ASP . 27995 1 80 . GLN . 27995 1 81 . GLU . 27995 1 82 . LYS . 27995 1 83 . GLU . 27995 1 84 . GLU . 27995 1 85 . GLU . 27995 1 86 . GLU . 27995 1 87 . GLU . 27995 1 88 . MET . 27995 1 89 . GLU . 27995 1 90 . ARG . 27995 1 91 . MET . 27995 1 92 . ARG . 27995 1 93 . ARG . 27995 1 94 . PRO . 27995 1 95 . LYS . 27995 1 96 . PRO . 27995 1 97 . LYS . 27995 1 98 . ILE . 27995 1 99 . ILE . 27995 1 100 . GLN . 27995 1 101 . THR . 27995 1 102 . ARG . 27995 1 103 . ARG . 27995 1 104 . PRO . 27995 1 105 . GLU . 27995 1 106 . TYR . 27995 1 107 . TPO . 27995 1 108 . PRO . 27995 1 109 . ILE . 27995 1 110 . HIS . 27995 1 111 . LEU . 27995 1 112 . SER . 27995 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27995 1 . HIS 2 2 27995 1 . MET 3 3 27995 1 . LEU 4 4 27995 1 . HIS 5 5 27995 1 . ILE 6 6 27995 1 . GLY 7 7 27995 1 . SER 8 8 27995 1 . SER 9 9 27995 1 . HIS 10 10 27995 1 . LEU 11 11 27995 1 . ALA 12 12 27995 1 . PRO 13 13 27995 1 . PRO 14 14 27995 1 . ASN 15 15 27995 1 . PRO 16 16 27995 1 . ASP 17 17 27995 1 . LYS 18 18 27995 1 . GLN 19 19 27995 1 . PHE 20 20 27995 1 . LEU 21 21 27995 1 . ILE 22 22 27995 1 . SEP 23 23 27995 1 . PRO 24 24 27995 1 . PRO 25 25 27995 1 . ALA 26 26 27995 1 . SEP 27 27 27995 1 . PRO 28 28 27995 1 . PRO 29 29 27995 1 . VAL 30 30 27995 1 . GLY 31 31 27995 1 . TRP 32 32 27995 1 . LYS 33 33 27995 1 . GLN 34 34 27995 1 . VAL 35 35 27995 1 . GLU 36 36 27995 1 . ASP 37 37 27995 1 . ALA 38 38 27995 1 . TPO 39 39 27995 1 . PRO 40 40 27995 1 . VAL 41 41 27995 1 . ILE 42 42 27995 1 . ASN 43 43 27995 1 . TYR 44 44 27995 1 . ASP 45 45 27995 1 . LEU 46 46 27995 1 . LEU 47 47 27995 1 . TYR 48 48 27995 1 . ALA 49 49 27995 1 . ILE 50 50 27995 1 . SER 51 51 27995 1 . LYS 52 52 27995 1 . LEU 53 53 27995 1 . GLY 54 54 27995 1 . PRO 55 55 27995 1 . GLY 56 56 27995 1 . GLU 57 57 27995 1 . LYS 58 58 27995 1 . TYR 59 59 27995 1 . GLU 60 60 27995 1 . LEU 61 61 27995 1 . HIS 62 62 27995 1 . ALA 63 63 27995 1 . ALA 64 64 27995 1 . THR 65 65 27995 1 . ASP 66 66 27995 1 . TPO 67 67 27995 1 . TPO 68 68 27995 1 . PRO 69 69 27995 1 . SER 70 70 27995 1 . VAL 71 71 27995 1 . VAL 72 72 27995 1 . ILE 73 73 27995 1 . THR 74 74 27995 1 . VAL 75 75 27995 1 . CYS 76 76 27995 1 . GLU 77 77 27995 1 . SER 78 78 27995 1 . ASP 79 79 27995 1 . GLN 80 80 27995 1 . GLU 81 81 27995 1 . LYS 82 82 27995 1 . GLU 83 83 27995 1 . GLU 84 84 27995 1 . GLU 85 85 27995 1 . GLU 86 86 27995 1 . GLU 87 87 27995 1 . MET 88 88 27995 1 . GLU 89 89 27995 1 . ARG 90 90 27995 1 . MET 91 91 27995 1 . ARG 92 92 27995 1 . ARG 93 93 27995 1 . PRO 94 94 27995 1 . LYS 95 95 27995 1 . PRO 96 96 27995 1 . LYS 97 97 27995 1 . ILE 98 98 27995 1 . ILE 99 99 27995 1 . GLN 100 100 27995 1 . THR 101 101 27995 1 . ARG 102 102 27995 1 . ARG 103 103 27995 1 . PRO 104 104 27995 1 . GLU 105 105 27995 1 . TYR 106 106 27995 1 . TPO 107 107 27995 1 . PRO 108 108 27995 1 . ILE 109 109 27995 1 . HIS 110 110 27995 1 . LEU 111 111 27995 1 . SER 112 112 27995 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27995 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $phosphorylated_RCAN1_89-197 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27995 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 27995 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $phosphorylated_RCAN1_89-197 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pTHMT . . . 27995 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27995 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27995 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27995 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27995 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27995 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27995 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27995 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27995 SEP 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 '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27995 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27995 SEP 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 N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27995 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27995 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27995 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27995 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27995 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27995 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27995 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27995 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27995 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27995 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27995 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27995 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27995 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27995 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27995 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27995 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27995 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27995 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27995 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27995 SEP 2 . SING N H no N 2 . 27995 SEP 3 . SING N H2 no N 3 . 27995 SEP 4 . SING CA CB no N 4 . 27995 SEP 5 . SING CA C no N 5 . 27995 SEP 6 . SING CA HA no N 6 . 27995 SEP 7 . SING CB OG no N 7 . 27995 SEP 8 . SING CB HB2 no N 8 . 27995 SEP 9 . SING CB HB3 no N 9 . 27995 SEP 10 . SING OG P no N 10 . 27995 SEP 11 . DOUB C O no N 11 . 27995 SEP 12 . SING C OXT no N 12 . 27995 SEP 13 . SING OXT HXT no N 13 . 27995 SEP 14 . DOUB P O1P no N 14 . 27995 SEP 15 . SING P O2P no N 15 . 27995 SEP 16 . SING P O3P no N 16 . 27995 SEP 17 . SING O2P HOP2 no N 17 . 27995 SEP 18 . SING O3P HOP3 no N 18 . 27995 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 27995 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27995 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27995 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27995 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 27995 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 27995 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 27995 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 27995 TPO 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 '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27995 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 27995 TPO 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 N N N N . N . . N 0 . . . 1 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 27995 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 27995 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 27995 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 27995 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 27995 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 27995 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 27995 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 27995 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 27995 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 27995 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 27995 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 27995 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 27995 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 27995 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 27995 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 27995 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 27995 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 27995 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 27995 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 27995 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 27995 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 27995 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27995 TPO 2 . SING N H no N 2 . 27995 TPO 3 . SING N H2 no N 3 . 27995 TPO 4 . SING CA CB no N 4 . 27995 TPO 5 . SING CA C no N 5 . 27995 TPO 6 . SING CA HA no N 6 . 27995 TPO 7 . SING CB CG2 no N 7 . 27995 TPO 8 . SING CB OG1 no N 8 . 27995 TPO 9 . SING CB HB no N 9 . 27995 TPO 10 . SING CG2 HG21 no N 10 . 27995 TPO 11 . SING CG2 HG22 no N 11 . 27995 TPO 12 . SING CG2 HG23 no N 12 . 27995 TPO 13 . SING OG1 P no N 13 . 27995 TPO 14 . DOUB P O1P no N 14 . 27995 TPO 15 . SING P O2P no N 15 . 27995 TPO 16 . SING P O3P no N 16 . 27995 TPO 17 . SING O2P HOP2 no N 17 . 27995 TPO 18 . SING O3P HOP3 no N 18 . 27995 TPO 19 . DOUB C O no N 19 . 27995 TPO 20 . SING C OXT no N 20 . 27995 TPO 21 . SING OXT HXT no N 21 . 27995 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27995 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'phosphorylated RCAN1 89-197' '[U-99% 13C; U-99% 15N]' . . 1 $phosphorylated_RCAN1_89-197 . . 0.4 . . mM . . . . 27995 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27995 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27995 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27995 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 27995 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27995 1 pH 6.8 . pH 27995 1 pressure 1 . atm 27995 1 temperature 283 . K 27995 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27995 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27995 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27995 1 . processing 27995 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27995 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27995 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27995 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27995 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with 5 mm TCI cryoprobe' _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 27995 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'equipped with 5 mm TCI cryoprobe' . . 27995 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 27995 _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_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27995 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27995 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27995 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27995 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27995 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 27995 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27995 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27995 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27995 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 27995 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27995 1 2 '3D HNCACB' . . . 27995 1 3 '3D HNCA' . . . 27995 1 4 '3D HN(CO)CA' . . . 27995 1 5 '3D CBCA(CO)NH' . . . 27995 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 LEU H H 1 8.193 0.020 . 1 . . . . . 4 LEU H . 27995 1 2 . 1 . 1 4 4 LEU CA C 13 55.271 0.3 . 1 . . . . . 4 LEU CA . 27995 1 3 . 1 . 1 4 4 LEU CB C 13 42.539 0.3 . 1 . . . . . 4 LEU CB . 27995 1 4 . 1 . 1 4 4 LEU N N 15 123.623 0.2 . 1 . . . . . 4 LEU N . 27995 1 5 . 1 . 1 5 5 HIS H H 1 8.255 0.020 . 1 . . . . . 5 HIS H . 27995 1 6 . 1 . 1 5 5 HIS CA C 13 56 0.3 . 1 . . . . . 5 HIS CA . 27995 1 7 . 1 . 1 5 5 HIS CB C 13 30.33 0.3 . 1 . . . . . 5 HIS CB . 27995 1 8 . 1 . 1 5 5 HIS N N 15 120.649 0.2 . 1 . . . . . 5 HIS N . 27995 1 9 . 1 . 1 6 6 ILE H H 1 7.987 0.020 . 1 . . . . . 6 ILE H . 27995 1 10 . 1 . 1 6 6 ILE CA C 13 61.465 0.3 . 1 . . . . . 6 ILE CA . 27995 1 11 . 1 . 1 6 6 ILE CB C 13 38.622 0.3 . 1 . . . . . 6 ILE CB . 27995 1 12 . 1 . 1 6 6 ILE N N 15 122.997 0.2 . 1 . . . . . 6 ILE N . 27995 1 13 . 1 . 1 7 7 GLY H H 1 8.362 0.020 . 1 . . . . . 7 GLY H . 27995 1 14 . 1 . 1 7 7 GLY CA C 13 45.34 0.3 . 1 . . . . . 7 GLY CA . 27995 1 15 . 1 . 1 7 7 GLY N N 15 113.079 0.2 . 1 . . . . . 7 GLY N . 27995 1 16 . 1 . 1 8 8 SER H H 1 8.112 0.020 . 1 . . . . . 8 SER H . 27995 1 17 . 1 . 1 8 8 SER CA C 13 58.505 0.3 . 1 . . . . . 8 SER CA . 27995 1 18 . 1 . 1 8 8 SER CB C 13 63.942 0.3 . 1 . . . . . 8 SER CB . 27995 1 19 . 1 . 1 8 8 SER N N 15 115.393 0.2 . 1 . . . . . 8 SER N . 27995 1 20 . 1 . 1 9 9 SER H H 1 8.28 0.020 . 1 . . . . . 9 SER H . 27995 1 21 . 1 . 1 9 9 SER CA C 13 58.908 0.3 . 1 . . . . . 9 SER CA . 27995 1 22 . 1 . 1 9 9 SER CB C 13 63.62 0.3 . 1 . . . . . 9 SER CB . 27995 1 23 . 1 . 1 9 9 SER N N 15 117.834 0.2 . 1 . . . . . 9 SER N . 27995 1 24 . 1 . 1 11 11 LEU H H 1 7.831 0.020 . 1 . . . . . 11 LEU H . 27995 1 25 . 1 . 1 11 11 LEU CA C 13 54.811 0.3 . 1 . . . . . 11 LEU CA . 27995 1 26 . 1 . 1 11 11 LEU CB C 13 42.409 0.3 . 1 . . . . . 11 LEU CB . 27995 1 27 . 1 . 1 11 11 LEU N N 15 122.941 0.2 . 1 . . . . . 11 LEU N . 27995 1 28 . 1 . 1 12 12 ALA H H 1 8.009 0.020 . 1 . . . . . 12 ALA H . 27995 1 29 . 1 . 1 12 12 ALA CA C 13 50.505 0.3 . 1 . . . . . 12 ALA CA . 27995 1 30 . 1 . 1 12 12 ALA CB C 13 18.186 0.3 . 1 . . . . . 12 ALA CB . 27995 1 31 . 1 . 1 12 12 ALA N N 15 126.167 0.2 . 1 . . . . . 12 ALA N . 27995 1 32 . 1 . 1 15 15 ASN H H 1 8.348 0.020 . 1 . . . . . 15 ASN H . 27995 1 33 . 1 . 1 15 15 ASN CA C 13 51.236 0.3 . 1 . . . . . 15 ASN CA . 27995 1 34 . 1 . 1 15 15 ASN CB C 13 38.752 0.3 . 1 . . . . . 15 ASN CB . 27995 1 35 . 1 . 1 15 15 ASN N N 15 119.541 0.2 . 1 . . . . . 15 ASN N . 27995 1 36 . 1 . 1 17 17 ASP H H 1 8.096 0.020 . 1 . . . . . 17 ASP H . 27995 1 37 . 1 . 1 17 17 ASP CA C 13 54.788 0.3 . 1 . . . . . 17 ASP CA . 27995 1 38 . 1 . 1 17 17 ASP CB C 13 41.103 0.3 . 1 . . . . . 17 ASP CB . 27995 1 39 . 1 . 1 17 17 ASP N N 15 119.241 0.2 . 1 . . . . . 17 ASP N . 27995 1 40 . 1 . 1 18 18 LYS H H 1 7.838 0.020 . 1 . . . . . 18 LYS H . 27995 1 41 . 1 . 1 18 18 LYS CA C 13 56.563 0.3 . 1 . . . . . 18 LYS CA . 27995 1 42 . 1 . 1 18 18 LYS CB C 13 32.746 0.3 . 1 . . . . . 18 LYS CB . 27995 1 43 . 1 . 1 18 18 LYS N N 15 121.018 0.2 . 1 . . . . . 18 LYS N . 27995 1 44 . 1 . 1 19 19 GLN H H 1 8.063 0.020 . 1 . . . . . 19 GLN H . 27995 1 45 . 1 . 1 19 19 GLN CA C 13 56.421 0.3 . 1 . . . . . 19 GLN CA . 27995 1 46 . 1 . 1 19 19 GLN CB C 13 29.416 0.3 . 1 . . . . . 19 GLN CB . 27995 1 47 . 1 . 1 19 19 GLN N N 15 120.467 0.2 . 1 . . . . . 19 GLN N . 27995 1 48 . 1 . 1 20 20 PHE H H 1 7.962 0.020 . 1 . . . . . 20 PHE H . 27995 1 49 . 1 . 1 20 20 PHE CA C 13 57.605 0.3 . 1 . . . . . 20 PHE CA . 27995 1 50 . 1 . 1 20 20 PHE CB C 13 39.536 0.3 . 1 . . . . . 20 PHE CB . 27995 1 51 . 1 . 1 20 20 PHE N N 15 120.14 0.2 . 1 . . . . . 20 PHE N . 27995 1 52 . 1 . 1 21 21 LEU H H 1 7.899 0.020 . 1 . . . . . 21 LEU H . 27995 1 53 . 1 . 1 21 21 LEU CA C 13 54.879 0.3 . 1 . . . . . 21 LEU CA . 27995 1 54 . 1 . 1 21 21 LEU CB C 13 42.539 0.3 . 1 . . . . . 21 LEU CB . 27995 1 55 . 1 . 1 21 21 LEU N N 15 123.459 0.2 . 1 . . . . . 21 LEU N . 27995 1 56 . 1 . 1 22 22 ILE H H 1 7.874 0.020 . 1 . . . . . 22 ILE H . 27995 1 57 . 1 . 1 22 22 ILE CA C 13 60.754 0.3 . 1 . . . . . 22 ILE CA . 27995 1 58 . 1 . 1 22 22 ILE CB C 13 39.014 0.3 . 1 . . . . . 22 ILE CB . 27995 1 59 . 1 . 1 22 22 ILE N N 15 121.798 0.2 . 1 . . . . . 22 ILE N . 27995 1 60 . 1 . 1 23 23 SEP H H 1 8.654 0.020 . 1 . . . . . 23 SEP H . 27995 1 61 . 1 . 1 23 23 SEP CA C 13 56.09 0.3 . 1 . . . . . 23 SEP CA . 27995 1 62 . 1 . 1 23 23 SEP CB C 13 64.673 0.3 . 1 . . . . . 23 SEP CB . 27995 1 63 . 1 . 1 23 23 SEP N N 15 123.345 0.2 . 1 . . . . . 23 SEP N . 27995 1 64 . 1 . 1 26 26 ALA H H 1 8.225 0.020 . 1 . . . . . 26 ALA H . 27995 1 65 . 1 . 1 26 26 ALA CA C 13 52.268 0.3 . 1 . . . . . 26 ALA CA . 27995 1 66 . 1 . 1 26 26 ALA CB C 13 19.622 0.3 . 1 . . . . . 26 ALA CB . 27995 1 67 . 1 . 1 26 26 ALA N N 15 124.709 0.2 . 1 . . . . . 26 ALA N . 27995 1 68 . 1 . 1 27 27 SEP H H 1 8.574 0.020 . 1 . . . . . 27 SEP H . 27995 1 69 . 1 . 1 27 27 SEP CA C 13 55.995 0.3 . 1 . . . . . 27 SEP CA . 27995 1 70 . 1 . 1 27 27 SEP CB C 13 64.794 0.3 . 1 . . . . . 27 SEP CB . 27995 1 71 . 1 . 1 27 27 SEP N N 15 118.297 0.2 . 1 . . . . . 27 SEP N . 27995 1 72 . 1 . 1 30 30 VAL H H 1 8.136 0.020 . 1 . . . . . 30 VAL H . 27995 1 73 . 1 . 1 30 30 VAL CA C 13 63.122 0.3 . 1 . . . . . 30 VAL CA . 27995 1 74 . 1 . 1 30 30 VAL CB C 13 32.485 0.3 . 1 . . . . . 30 VAL CB . 27995 1 75 . 1 . 1 30 30 VAL N N 15 120.718 0.2 . 1 . . . . . 30 VAL N . 27995 1 76 . 1 . 1 31 31 GLY H H 1 8.427 0.020 . 1 . . . . . 31 GLY H . 27995 1 77 . 1 . 1 31 31 GLY CA C 13 45.34 0.3 . 1 . . . . . 31 GLY CA . 27995 1 78 . 1 . 1 31 31 GLY N N 15 112.984 0.2 . 1 . . . . . 31 GLY N . 27995 1 79 . 1 . 1 32 32 TRP H H 1 7.763 0.020 . 1 . . . . . 32 TRP H . 27995 1 80 . 1 . 1 32 32 TRP CA C 13 57.984 0.3 . 1 . . . . . 32 TRP CA . 27995 1 81 . 1 . 1 32 32 TRP CB C 13 29.546 0.3 . 1 . . . . . 32 TRP CB . 27995 1 82 . 1 . 1 32 32 TRP N N 15 120.976 0.2 . 1 . . . . . 32 TRP N . 27995 1 83 . 1 . 1 33 33 LYS H H 1 7.618 0.020 . 1 . . . . . 33 LYS H . 27995 1 84 . 1 . 1 33 33 LYS CA C 13 55.793 0.3 . 1 . . . . . 33 LYS CA . 27995 1 85 . 1 . 1 33 33 LYS CB C 13 33.66 0.3 . 1 . . . . . 33 LYS CB . 27995 1 86 . 1 . 1 33 33 LYS N N 15 123.792 0.2 . 1 . . . . . 33 LYS N . 27995 1 87 . 1 . 1 34 34 GLN H H 1 8.028 0.020 . 1 . . . . . 34 GLN H . 27995 1 88 . 1 . 1 34 34 GLN CA C 13 56.019 0.3 . 1 . . . . . 34 GLN CA . 27995 1 89 . 1 . 1 34 34 GLN CB C 13 29.22 0.3 . 1 . . . . . 34 GLN CB . 27995 1 90 . 1 . 1 34 34 GLN N N 15 122.244 0.2 . 1 . . . . . 34 GLN N . 27995 1 91 . 1 . 1 35 35 VAL H H 1 8.029 0.020 . 1 . . . . . 35 VAL H . 27995 1 92 . 1 . 1 35 35 VAL CA C 13 62.625 0.3 . 1 . . . . . 35 VAL CA . 27995 1 93 . 1 . 1 35 35 VAL CB C 13 32.797 0.3 . 1 . . . . . 35 VAL CB . 27995 1 94 . 1 . 1 35 35 VAL N N 15 121.796 0.2 . 1 . . . . . 35 VAL N . 27995 1 95 . 1 . 1 36 36 GLU H H 1 8.38 0.020 . 1 . . . . . 36 GLU H . 27995 1 96 . 1 . 1 36 36 GLU CA C 13 56.729 0.3 . 1 . . . . . 36 GLU CA . 27995 1 97 . 1 . 1 36 36 GLU CB C 13 30.395 0.3 . 1 . . . . . 36 GLU CB . 27995 1 98 . 1 . 1 36 36 GLU N N 15 124.378 0.2 . 1 . . . . . 36 GLU N . 27995 1 99 . 1 . 1 37 37 ASP H H 1 8.196 0.020 . 1 . . . . . 37 ASP H . 27995 1 100 . 1 . 1 37 37 ASP CA C 13 54.292 0.3 . 1 . . . . . 37 ASP CA . 27995 1 101 . 1 . 1 37 37 ASP CB C 13 41.168 0.3 . 1 . . . . . 37 ASP CB . 27995 1 102 . 1 . 1 37 37 ASP N N 15 121.466 0.2 . 1 . . . . . 37 ASP N . 27995 1 103 . 1 . 1 38 38 ALA H H 1 7.917 0.020 . 1 . . . . . 38 ALA H . 27995 1 104 . 1 . 1 38 38 ALA CA C 13 52.072 0.3 . 1 . . . . . 38 ALA CA . 27995 1 105 . 1 . 1 38 38 ALA CB C 13 19.949 0.3 . 1 . . . . . 38 ALA CB . 27995 1 106 . 1 . 1 38 38 ALA N N 15 124.056 0.2 . 1 . . . . . 38 ALA N . 27995 1 107 . 1 . 1 39 39 TPO H H 1 9.103 0.020 . 1 . . . . . 39 TPO H . 27995 1 108 . 1 . 1 39 39 TPO CA C 13 61.299 0.3 . 1 . . . . . 39 TPO CA . 27995 1 109 . 1 . 1 39 39 TPO CB C 13 72.769 0.3 . 1 . . . . . 39 TPO CB . 27995 1 110 . 1 . 1 39 39 TPO N N 15 121.541 0.2 . 1 . . . . . 39 TPO N . 27995 1 111 . 1 . 1 41 41 VAL H H 1 8.178 0.020 . 1 . . . . . 41 VAL H . 27995 1 112 . 1 . 1 41 41 VAL CA C 13 62.453 0.3 . 1 . . . . . 41 VAL CA . 27995 1 113 . 1 . 1 41 41 VAL CB C 13 32.615 0.3 . 1 . . . . . 41 VAL CB . 27995 1 114 . 1 . 1 41 41 VAL N N 15 122.112 0.2 . 1 . . . . . 41 VAL N . 27995 1 115 . 1 . 1 42 42 ILE H H 1 8.071 0.020 . 1 . . . . . 42 ILE H . 27995 1 116 . 1 . 1 42 42 ILE CA C 13 60.951 0.3 . 1 . . . . . 42 ILE CA . 27995 1 117 . 1 . 1 42 42 ILE CB C 13 38.883 0.3 . 1 . . . . . 42 ILE CB . 27995 1 118 . 1 . 1 42 42 ILE N N 15 126.098 0.2 . 1 . . . . . 42 ILE N . 27995 1 119 . 1 . 1 43 43 ASN H H 1 8.156 0.020 . 1 . . . . . 43 ASN H . 27995 1 120 . 1 . 1 43 43 ASN CA C 13 52.398 0.3 . 1 . . . . . 43 ASN CA . 27995 1 121 . 1 . 1 43 43 ASN CB C 13 38.665 0.3 . 1 . . . . . 43 ASN CB . 27995 1 122 . 1 . 1 43 43 ASN N N 15 123.29 0.2 . 1 . . . . . 43 ASN N . 27995 1 123 . 1 . 1 44 44 TYR H H 1 8.139 0.020 . 1 . . . . . 44 TYR H . 27995 1 124 . 1 . 1 44 44 TYR CA C 13 60.299 0.3 . 1 . . . . . 44 TYR CA . 27995 1 125 . 1 . 1 44 44 TYR CB C 13 38.361 0.3 . 1 . . . . . 44 TYR CB . 27995 1 126 . 1 . 1 44 44 TYR N N 15 122.862 0.2 . 1 . . . . . 44 TYR N . 27995 1 127 . 1 . 1 45 45 ASP H H 1 8.106 0.020 . 1 . . . . . 45 ASP H . 27995 1 128 . 1 . 1 45 45 ASP CA C 13 55.971 0.3 . 1 . . . . . 45 ASP CA . 27995 1 129 . 1 . 1 45 45 ASP CB C 13 40.777 0.3 . 1 . . . . . 45 ASP CB . 27995 1 130 . 1 . 1 45 45 ASP N N 15 119.952 0.2 . 1 . . . . . 45 ASP N . 27995 1 131 . 1 . 1 46 46 LEU H H 1 7.564 0.020 . 1 . . . . . 46 LEU H . 27995 1 132 . 1 . 1 46 46 LEU CA C 13 56.303 0.3 . 1 . . . . . 46 LEU CA . 27995 1 133 . 1 . 1 46 46 LEU CB C 13 42.082 0.3 . 1 . . . . . 46 LEU CB . 27995 1 134 . 1 . 1 46 46 LEU N N 15 121.262 0.2 . 1 . . . . . 46 LEU N . 27995 1 135 . 1 . 1 47 47 LEU H H 1 7.627 0.020 . 1 . . . . . 47 LEU H . 27995 1 136 . 1 . 1 47 47 LEU CA C 13 56.634 0.3 . 1 . . . . . 47 LEU CA . 27995 1 137 . 1 . 1 47 47 LEU CB C 13 41.821 0.3 . 1 . . . . . 47 LEU CB . 27995 1 138 . 1 . 1 47 47 LEU N N 15 119.666 0.2 . 1 . . . . . 47 LEU N . 27995 1 139 . 1 . 1 48 48 TYR H H 1 7.828 0.020 . 1 . . . . . 48 TYR H . 27995 1 140 . 1 . 1 48 48 TYR CA C 13 58.647 0.3 . 1 . . . . . 48 TYR CA . 27995 1 141 . 1 . 1 48 48 TYR CB C 13 38.23 0.3 . 1 . . . . . 48 TYR CB . 27995 1 142 . 1 . 1 48 48 TYR N N 15 119.039 0.2 . 1 . . . . . 48 TYR N . 27995 1 143 . 1 . 1 49 49 ALA H H 1 7.688 0.020 . 1 . . . . . 49 ALA H . 27995 1 144 . 1 . 1 49 49 ALA CA C 13 53.443 0.3 . 1 . . . . . 49 ALA CA . 27995 1 145 . 1 . 1 49 49 ALA CB C 13 18.773 0.3 . 1 . . . . . 49 ALA CB . 27995 1 146 . 1 . 1 49 49 ALA N N 15 123.352 0.2 . 1 . . . . . 49 ALA N . 27995 1 147 . 1 . 1 50 50 ILE H H 1 7.854 0.020 . 1 . . . . . 50 ILE H . 27995 1 148 . 1 . 1 50 50 ILE CA C 13 62.388 0.3 . 1 . . . . . 50 ILE CA . 27995 1 149 . 1 . 1 50 50 ILE CB C 13 38.557 0.3 . 1 . . . . . 50 ILE CB . 27995 1 150 . 1 . 1 50 50 ILE N N 15 118.37 0.2 . 1 . . . . . 50 ILE N . 27995 1 151 . 1 . 1 51 51 SER H H 1 7.953 0.020 . 1 . . . . . 51 SER H . 27995 1 152 . 1 . 1 51 51 SER CA C 13 59.334 0.3 . 1 . . . . . 51 SER CA . 27995 1 153 . 1 . 1 51 51 SER CB C 13 63.628 0.3 . 1 . . . . . 51 SER CB . 27995 1 154 . 1 . 1 51 51 SER N N 15 118.308 0.2 . 1 . . . . . 51 SER N . 27995 1 155 . 1 . 1 52 52 LYS H H 1 8.096 0.020 . 1 . . . . . 52 LYS H . 27995 1 156 . 1 . 1 52 52 LYS CA C 13 56.269 0.3 . 1 . . . . . 52 LYS CA . 27995 1 157 . 1 . 1 52 52 LYS CB C 13 30.821 0.3 . 1 . . . . . 52 LYS CB . 27995 1 158 . 1 . 1 52 52 LYS N N 15 122.797 0.2 . 1 . . . . . 52 LYS N . 27995 1 159 . 1 . 1 54 54 GLY H H 1 8.22 0.020 . 1 . . . . . 54 GLY H . 27995 1 160 . 1 . 1 54 54 GLY CA C 13 44.606 0.3 . 1 . . . . . 54 GLY CA . 27995 1 161 . 1 . 1 54 54 GLY N N 15 109.755 0.2 . 1 . . . . . 54 GLY N . 27995 1 162 . 1 . 1 56 56 GLY H H 1 8.445 0.020 . 1 . . . . . 56 GLY H . 27995 1 163 . 1 . 1 56 56 GLY CA C 13 45.482 0.3 . 1 . . . . . 56 GLY CA . 27995 1 164 . 1 . 1 56 56 GLY N N 15 110.166 0.2 . 1 . . . . . 56 GLY N . 27995 1 165 . 1 . 1 57 57 GLU H H 1 7.8 0.020 . 1 . . . . . 57 GLU H . 27995 1 166 . 1 . 1 57 57 GLU CA C 13 56.642 0.3 . 1 . . . . . 57 GLU CA . 27995 1 167 . 1 . 1 57 57 GLU CB C 13 30.591 0.3 . 1 . . . . . 57 GLU CB . 27995 1 168 . 1 . 1 57 57 GLU N N 15 120.15 0.2 . 1 . . . . . 57 GLU N . 27995 1 169 . 1 . 1 58 58 LYS H H 1 8.328 0.020 . 1 . . . . . 58 LYS H . 27995 1 170 . 1 . 1 58 58 LYS CA C 13 55.663 0.3 . 1 . . . . . 58 LYS CA . 27995 1 171 . 1 . 1 58 58 LYS CB C 13 32.811 0.3 . 1 . . . . . 58 LYS CB . 27995 1 172 . 1 . 1 58 58 LYS N N 15 122.056 0.2 . 1 . . . . . 58 LYS N . 27995 1 173 . 1 . 1 61 61 LEU H H 1 7.828 0.020 . 1 . . . . . 61 LEU H . 27995 1 174 . 1 . 1 61 61 LEU CA C 13 55.219 0.3 . 1 . . . . . 61 LEU CA . 27995 1 175 . 1 . 1 61 61 LEU CB C 13 42.557 0.3 . 1 . . . . . 61 LEU CB . 27995 1 176 . 1 . 1 61 61 LEU N N 15 121.994 0.2 . 1 . . . . . 61 LEU N . 27995 1 177 . 1 . 1 62 62 HIS H H 1 8.238 0.020 . 1 . . . . . 62 HIS H . 27995 1 178 . 1 . 1 62 62 HIS CA C 13 55.158 0.3 . 1 . . . . . 62 HIS CA . 27995 1 179 . 1 . 1 62 62 HIS CB C 13 30.018 0.3 . 1 . . . . . 62 HIS CB . 27995 1 180 . 1 . 1 62 62 HIS N N 15 119.865 0.2 . 1 . . . . . 62 HIS N . 27995 1 181 . 1 . 1 63 63 ALA H H 1 8.196 0.020 . 1 . . . . . 63 ALA H . 27995 1 182 . 1 . 1 63 63 ALA CA C 13 52.464 0.3 . 1 . . . . . 63 ALA CA . 27995 1 183 . 1 . 1 63 63 ALA CB C 13 19.492 0.3 . 1 . . . . . 63 ALA CB . 27995 1 184 . 1 . 1 63 63 ALA N N 15 125.702 0.2 . 1 . . . . . 63 ALA N . 27995 1 185 . 1 . 1 64 64 ALA H H 1 8.297 0.020 . 1 . . . . . 64 ALA H . 27995 1 186 . 1 . 1 64 64 ALA CA C 13 52.725 0.3 . 1 . . . . . 64 ALA CA . 27995 1 187 . 1 . 1 64 64 ALA CB C 13 19.165 0.3 . 1 . . . . . 64 ALA CB . 27995 1 188 . 1 . 1 64 64 ALA N N 15 123.868 0.2 . 1 . . . . . 64 ALA N . 27995 1 189 . 1 . 1 65 65 THR H H 1 7.969 0.020 . 1 . . . . . 65 THR H . 27995 1 190 . 1 . 1 65 65 THR CA C 13 61.702 0.3 . 1 . . . . . 65 THR CA . 27995 1 191 . 1 . 1 65 65 THR CB C 13 69.859 0.3 . 1 . . . . . 65 THR CB . 27995 1 192 . 1 . 1 65 65 THR N N 15 112.357 0.2 . 1 . . . . . 65 THR N . 27995 1 193 . 1 . 1 66 66 ASP H H 1 8.19 0.020 . 1 . . . . . 66 ASP H . 27995 1 194 . 1 . 1 66 66 ASP CA C 13 54.602 0.3 . 1 . . . . . 66 ASP CA . 27995 1 195 . 1 . 1 66 66 ASP CB C 13 41.012 0.3 . 1 . . . . . 66 ASP CB . 27995 1 196 . 1 . 1 66 66 ASP N N 15 122.33 0.2 . 1 . . . . . 66 ASP N . 27995 1 197 . 1 . 1 67 67 TPO H H 1 7.967 0.020 . 1 . . . . . 67 TPO H . 27995 1 198 . 1 . 1 67 67 TPO CA C 13 61.725 0.3 . 1 . . . . . 67 TPO CA . 27995 1 199 . 1 . 1 67 67 TPO CB C 13 69.797 0.3 . 1 . . . . . 67 TPO CB . 27995 1 200 . 1 . 1 67 67 TPO N N 15 113.721 0.2 . 1 . . . . . 67 TPO N . 27995 1 201 . 1 . 1 68 68 TPO H H 1 8.715 0.020 . 1 . . . . . 68 TPO H . 27995 1 202 . 1 . 1 68 68 TPO CA C 13 60.13 0.3 . 1 . . . . . 68 TPO CA . 27995 1 203 . 1 . 1 68 68 TPO CB C 13 72.705 0.3 . 1 . . . . . 68 TPO CB . 27995 1 204 . 1 . 1 68 68 TPO N N 15 122.964 0.2 . 1 . . . . . 68 TPO N . 27995 1 205 . 1 . 1 70 70 SER H H 1 8.301 0.020 . 1 . . . . . 70 SER H . 27995 1 206 . 1 . 1 70 70 SER CA C 13 58.671 0.3 . 1 . . . . . 70 SER CA . 27995 1 207 . 1 . 1 70 70 SER CB C 13 63.743 0.3 . 1 . . . . . 70 SER CB . 27995 1 208 . 1 . 1 70 70 SER N N 15 116.723 0.2 . 1 . . . . . 70 SER N . 27995 1 209 . 1 . 1 71 71 VAL H H 1 8.014 0.020 . 1 . . . . . 71 VAL H . 27995 1 210 . 1 . 1 71 71 VAL CA C 13 62.554 0.3 . 1 . . . . . 71 VAL CA . 27995 1 211 . 1 . 1 71 71 VAL CB C 13 33.072 0.3 . 1 . . . . . 71 VAL CB . 27995 1 212 . 1 . 1 71 71 VAL N N 15 122.244 0.2 . 1 . . . . . 71 VAL N . 27995 1 213 . 1 . 1 72 72 VAL H H 1 8.165 0.020 . 1 . . . . . 72 VAL H . 27995 1 214 . 1 . 1 72 72 VAL CA C 13 61.931 0.3 . 1 . . . . . 72 VAL CA . 27995 1 215 . 1 . 1 72 72 VAL CB C 13 32.985 0.3 . 1 . . . . . 72 VAL CB . 27995 1 216 . 1 . 1 72 72 VAL N N 15 125.639 0.2 . 1 . . . . . 72 VAL N . 27995 1 217 . 1 . 1 73 73 ILE H H 1 8.283 0.020 . 1 . . . . . 73 ILE H . 27995 1 218 . 1 . 1 73 73 ILE CA C 13 60.625 0.3 . 1 . . . . . 73 ILE CA . 27995 1 219 . 1 . 1 73 73 ILE CB C 13 38.687 0.3 . 1 . . . . . 73 ILE CB . 27995 1 220 . 1 . 1 73 73 ILE N N 15 126.839 0.2 . 1 . . . . . 73 ILE N . 27995 1 221 . 1 . 1 74 74 THR H H 1 8.223 0.020 . 1 . . . . . 74 THR H . 27995 1 222 . 1 . 1 74 74 THR CA C 13 62.061 0.3 . 1 . . . . . 74 THR CA . 27995 1 223 . 1 . 1 74 74 THR CB C 13 69.896 0.3 . 1 . . . . . 74 THR CB . 27995 1 224 . 1 . 1 74 74 THR N N 15 120.635 0.2 . 1 . . . . . 74 THR N . 27995 1 225 . 1 . 1 75 75 VAL H H 1 8.199 0.020 . 1 . . . . . 75 VAL H . 27995 1 226 . 1 . 1 75 75 VAL CA C 13 62.199 0.3 . 1 . . . . . 75 VAL CA . 27995 1 227 . 1 . 1 75 75 VAL CB C 13 32.797 0.3 . 1 . . . . . 75 VAL CB . 27995 1 228 . 1 . 1 75 75 VAL N N 15 123.909 0.2 . 1 . . . . . 75 VAL N . 27995 1 229 . 1 . 1 76 76 CYS H H 1 8.431 0.020 . 1 . . . . . 76 CYS H . 27995 1 230 . 1 . 1 76 76 CYS CA C 13 58.505 0.3 . 1 . . . . . 76 CYS CA . 27995 1 231 . 1 . 1 76 76 CYS CB C 13 28.306 0.3 . 1 . . . . . 76 CYS CB . 27995 1 232 . 1 . 1 76 76 CYS N N 15 124.293 0.2 . 1 . . . . . 76 CYS N . 27995 1 233 . 1 . 1 77 77 GLU H H 1 8.571 0.020 . 1 . . . . . 77 GLU H . 27995 1 234 . 1 . 1 77 77 GLU CA C 13 57.321 0.3 . 1 . . . . . 77 GLU CA . 27995 1 235 . 1 . 1 77 77 GLU CB C 13 30.395 0.3 . 1 . . . . . 77 GLU CB . 27995 1 236 . 1 . 1 77 77 GLU N N 15 124.578 0.2 . 1 . . . . . 77 GLU N . 27995 1 237 . 1 . 1 78 78 SER H H 1 8.255 0.020 . 1 . . . . . 78 SER H . 27995 1 238 . 1 . 1 78 78 SER CA C 13 58.671 0.3 . 1 . . . . . 78 SER CA . 27995 1 239 . 1 . 1 78 78 SER CB C 13 63.942 0.3 . 1 . . . . . 78 SER CB . 27995 1 240 . 1 . 1 78 78 SER N N 15 116.472 0.2 . 1 . . . . . 78 SER N . 27995 1 241 . 1 . 1 79 79 ASP H H 1 8.23 0.020 . 1 . . . . . 79 ASP H . 27995 1 242 . 1 . 1 79 79 ASP CA C 13 54.879 0.3 . 1 . . . . . 79 ASP CA . 27995 1 243 . 1 . 1 79 79 ASP CB C 13 40.711 0.3 . 1 . . . . . 79 ASP CB . 27995 1 244 . 1 . 1 79 79 ASP N N 15 122.509 0.2 . 1 . . . . . 79 ASP N . 27995 1 245 . 1 . 1 83 83 GLU H H 1 8.224 0.020 . 1 . . . . . 83 GLU H . 27995 1 246 . 1 . 1 83 83 GLU CA C 13 57.622 0.3 . 1 . . . . . 83 GLU CA . 27995 1 247 . 1 . 1 83 83 GLU CB C 13 30.004 0.3 . 1 . . . . . 83 GLU CB . 27995 1 248 . 1 . 1 83 83 GLU N N 15 121.674 0.2 . 1 . . . . . 83 GLU N . 27995 1 249 . 1 . 1 85 85 GLU H H 1 8.188 0.020 . 1 . . . . . 85 GLU H . 27995 1 250 . 1 . 1 85 85 GLU CA C 13 57.817 0.3 . 1 . . . . . 85 GLU CA . 27995 1 251 . 1 . 1 85 85 GLU CB C 13 30.079 0.3 . 1 . . . . . 85 GLU CB . 27995 1 252 . 1 . 1 85 85 GLU N N 15 121.345 0.2 . 1 . . . . . 85 GLU N . 27995 1 253 . 1 . 1 86 86 GLU H H 1 8.25 0.020 . 1 . . . . . 86 GLU H . 27995 1 254 . 1 . 1 86 86 GLU CA C 13 57.913 0.3 . 1 . . . . . 86 GLU CA . 27995 1 255 . 1 . 1 86 86 GLU CB C 13 29.894 0.3 . 1 . . . . . 86 GLU CB . 27995 1 256 . 1 . 1 86 86 GLU N N 15 121.304 0.2 . 1 . . . . . 86 GLU N . 27995 1 257 . 1 . 1 87 87 GLU H H 1 8.135 0.020 . 1 . . . . . 87 GLU H . 27995 1 258 . 1 . 1 87 87 GLU CA C 13 58.013 0.3 . 1 . . . . . 87 GLU CA . 27995 1 259 . 1 . 1 87 87 GLU CB C 13 29.612 0.3 . 1 . . . . . 87 GLU CB . 27995 1 260 . 1 . 1 87 87 GLU N N 15 121.213 0.2 . 1 . . . . . 87 GLU N . 27995 1 261 . 1 . 1 88 88 MET H H 1 8.035 0.020 . 1 . . . . . 88 MET H . 27995 1 262 . 1 . 1 88 88 MET CA C 13 57.676 0.3 . 1 . . . . . 88 MET CA . 27995 1 263 . 1 . 1 88 88 MET CB C 13 32.419 0.3 . 1 . . . . . 88 MET CB . 27995 1 264 . 1 . 1 88 88 MET N N 15 119.227 0.2 . 1 . . . . . 88 MET N . 27995 1 265 . 1 . 1 89 89 GLU H H 1 7.996 0.020 . 1 . . . . . 89 GLU H . 27995 1 266 . 1 . 1 89 89 GLU CA C 13 58.268 0.3 . 1 . . . . . 89 GLU CA . 27995 1 267 . 1 . 1 89 89 GLU CB C 13 29.416 0.3 . 1 . . . . . 89 GLU CB . 27995 1 268 . 1 . 1 89 89 GLU N N 15 119.952 0.2 . 1 . . . . . 89 GLU N . 27995 1 269 . 1 . 1 90 90 ARG H H 1 7.854 0.020 . 1 . . . . . 90 ARG H . 27995 1 270 . 1 . 1 90 90 ARG CA C 13 58.363 0.3 . 1 . . . . . 90 ARG CA . 27995 1 271 . 1 . 1 90 90 ARG CB C 13 30.33 0.3 . 1 . . . . . 90 ARG CB . 27995 1 272 . 1 . 1 90 90 ARG N N 15 119.52 0.2 . 1 . . . . . 90 ARG N . 27995 1 273 . 1 . 1 91 91 MET H H 1 7.79 0.020 . 1 . . . . . 91 MET H . 27995 1 274 . 1 . 1 91 91 MET CA C 13 56.279 0.3 . 1 . . . . . 91 MET CA . 27995 1 275 . 1 . 1 91 91 MET CB C 13 32.55 0.3 . 1 . . . . . 91 MET CB . 27995 1 276 . 1 . 1 91 91 MET N N 15 117.425 0.2 . 1 . . . . . 91 MET N . 27995 1 277 . 1 . 1 92 92 ARG H H 1 7.68 0.020 . 1 . . . . . 92 ARG H . 27995 1 278 . 1 . 1 92 92 ARG CA C 13 56.634 0.3 . 1 . . . . . 92 ARG CA . 27995 1 279 . 1 . 1 92 92 ARG CB C 13 30.787 0.3 . 1 . . . . . 92 ARG CB . 27995 1 280 . 1 . 1 92 92 ARG N N 15 119.631 0.2 . 1 . . . . . 92 ARG N . 27995 1 281 . 1 . 1 93 93 ARG H H 1 7.799 0.020 . 1 . . . . . 93 ARG H . 27995 1 282 . 1 . 1 93 93 ARG CA C 13 54.338 0.3 . 1 . . . . . 93 ARG CA . 27995 1 283 . 1 . 1 93 93 ARG CB C 13 30.395 0.3 . 1 . . . . . 93 ARG CB . 27995 1 284 . 1 . 1 93 93 ARG N N 15 122.168 0.2 . 1 . . . . . 93 ARG N . 27995 1 285 . 1 . 1 95 95 LYS H H 1 8.322 0.020 . 1 . . . . . 95 LYS H . 27995 1 286 . 1 . 1 95 95 LYS CA C 13 54.422 0.3 . 1 . . . . . 95 LYS CA . 27995 1 287 . 1 . 1 95 95 LYS CB C 13 32.241 0.3 . 1 . . . . . 95 LYS CB . 27995 1 288 . 1 . 1 95 95 LYS N N 15 123.151 0.2 . 1 . . . . . 95 LYS N . 27995 1 289 . 1 . 1 97 97 LYS H H 1 8.261 0.020 . 1 . . . . . 97 LYS H . 27995 1 290 . 1 . 1 97 97 LYS CA C 13 56.381 0.3 . 1 . . . . . 97 LYS CA . 27995 1 291 . 1 . 1 97 97 LYS CB C 13 32.876 0.3 . 1 . . . . . 97 LYS CB . 27995 1 292 . 1 . 1 97 97 LYS N N 15 122.188 0.2 . 1 . . . . . 97 LYS N . 27995 1 293 . 1 . 1 98 98 ILE H H 1 8.078 0.020 . 1 . . . . . 98 ILE H . 27995 1 294 . 1 . 1 98 98 ILE CA C 13 60.886 0.3 . 1 . . . . . 98 ILE CA . 27995 1 295 . 1 . 1 98 98 ILE CB C 13 38.622 0.3 . 1 . . . . . 98 ILE CB . 27995 1 296 . 1 . 1 98 98 ILE N N 15 123.202 0.2 . 1 . . . . . 98 ILE N . 27995 1 297 . 1 . 1 99 99 ILE H H 1 8.207 0.020 . 1 . . . . . 99 ILE H . 27995 1 298 . 1 . 1 99 99 ILE CA C 13 60.92 0.3 . 1 . . . . . 99 ILE CA . 27995 1 299 . 1 . 1 99 99 ILE CB C 13 38.507 0.3 . 1 . . . . . 99 ILE CB . 27995 1 300 . 1 . 1 99 99 ILE N N 15 126.594 0.2 . 1 . . . . . 99 ILE N . 27995 1 301 . 1 . 1 100 100 GLN H H 1 8.409 0.020 . 1 . . . . . 100 GLN H . 27995 1 302 . 1 . 1 100 100 GLN CA C 13 55.663 0.3 . 1 . . . . . 100 GLN CA . 27995 1 303 . 1 . 1 100 100 GLN CB C 13 29.742 0.3 . 1 . . . . . 100 GLN CB . 27995 1 304 . 1 . 1 100 100 GLN N N 15 125.708 0.2 . 1 . . . . . 100 GLN N . 27995 1 305 . 1 . 1 101 101 THR H H 1 8.127 0.020 . 1 . . . . . 101 THR H . 27995 1 306 . 1 . 1 101 101 THR CA C 13 62.151 0.3 . 1 . . . . . 101 THR CA . 27995 1 307 . 1 . 1 101 101 THR CB C 13 69.797 0.3 . 1 . . . . . 101 THR CB . 27995 1 308 . 1 . 1 101 101 THR N N 15 116.93 0.2 . 1 . . . . . 101 THR N . 27995 1 309 . 1 . 1 102 102 ARG H H 1 8.246 0.020 . 1 . . . . . 102 ARG H . 27995 1 310 . 1 . 1 102 102 ARG CA C 13 55.989 0.3 . 1 . . . . . 102 ARG CA . 27995 1 311 . 1 . 1 102 102 ARG CB C 13 30.983 0.3 . 1 . . . . . 102 ARG CB . 27995 1 312 . 1 . 1 102 102 ARG N N 15 123.899 0.2 . 1 . . . . . 102 ARG N . 27995 1 313 . 1 . 1 103 103 ARG H H 1 8.334 0.020 . 1 . . . . . 103 ARG H . 27995 1 314 . 1 . 1 103 103 ARG CA C 13 54.172 0.3 . 1 . . . . . 103 ARG CA . 27995 1 315 . 1 . 1 103 103 ARG CB C 13 30.199 0.3 . 1 . . . . . 103 ARG CB . 27995 1 316 . 1 . 1 103 103 ARG N N 15 124.566 0.2 . 1 . . . . . 103 ARG N . 27995 1 317 . 1 . 1 105 105 GLU H H 1 8.416 0.020 . 1 . . . . . 105 GLU H . 27995 1 318 . 1 . 1 105 105 GLU CA C 13 56.634 0.3 . 1 . . . . . 105 GLU CA . 27995 1 319 . 1 . 1 105 105 GLU CB C 13 30.199 0.3 . 1 . . . . . 105 GLU CB . 27995 1 320 . 1 . 1 105 105 GLU N N 15 120.676 0.2 . 1 . . . . . 105 GLU N . 27995 1 321 . 1 . 1 106 106 TYR H H 1 8.04 0.020 . 1 . . . . . 106 TYR H . 27995 1 322 . 1 . 1 106 106 TYR CA C 13 57.622 0.3 . 1 . . . . . 106 TYR CA . 27995 1 323 . 1 . 1 106 106 TYR CB C 13 39.079 0.3 . 1 . . . . . 106 TYR CB . 27995 1 324 . 1 . 1 106 106 TYR N N 15 121.66 0.2 . 1 . . . . . 106 TYR N . 27995 1 325 . 1 . 1 107 107 TPO H H 1 7.855 0.020 . 1 . . . . . 107 TPO H . 27995 1 326 . 1 . 1 107 107 TPO CA C 13 59.381 0.3 . 1 . . . . . 107 TPO CA . 27995 1 327 . 1 . 1 107 107 TPO CB C 13 70.092 0.3 . 1 . . . . . 107 TPO CB . 27995 1 328 . 1 . 1 107 107 TPO N N 15 120.851 0.2 . 1 . . . . . 107 TPO N . 27995 1 329 . 1 . 1 109 109 ILE H H 1 7.972 0.020 . 1 . . . . . 109 ILE H . 27995 1 330 . 1 . 1 109 109 ILE CA C 13 61.417 0.3 . 1 . . . . . 109 ILE CA . 27995 1 331 . 1 . 1 109 109 ILE CB C 13 38.818 0.3 . 1 . . . . . 109 ILE CB . 27995 1 332 . 1 . 1 109 109 ILE N N 15 120.879 0.2 . 1 . . . . . 109 ILE N . 27995 1 333 . 1 . 1 110 110 HIS H H 1 8.269 0.020 . 1 . . . . . 110 HIS H . 27995 1 334 . 1 . 1 110 110 HIS CA C 13 55.663 0.3 . 1 . . . . . 110 HIS CA . 27995 1 335 . 1 . 1 110 110 HIS CB C 13 30.395 0.3 . 1 . . . . . 110 HIS CB . 27995 1 336 . 1 . 1 110 110 HIS N N 15 123.434 0.2 . 1 . . . . . 110 HIS N . 27995 1 337 . 1 . 1 111 111 LEU H H 1 8.179 0.020 . 1 . . . . . 111 LEU H . 27995 1 338 . 1 . 1 111 111 LEU CA C 13 55.336 0.3 . 1 . . . . . 111 LEU CA . 27995 1 339 . 1 . 1 111 111 LEU CB C 13 42.409 0.3 . 1 . . . . . 111 LEU CB . 27995 1 340 . 1 . 1 111 111 LEU N N 15 125.231 0.2 . 1 . . . . . 111 LEU N . 27995 1 341 . 1 . 1 112 112 SER H H 1 7.719 0.020 . 1 . . . . . 112 SER H . 27995 1 342 . 1 . 1 112 112 SER CA C 13 60.186 0.3 . 1 . . . . . 112 SER CA . 27995 1 343 . 1 . 1 112 112 SER CB C 13 64.804 0.3 . 1 . . . . . 112 SER CB . 27995 1 344 . 1 . 1 112 112 SER N N 15 121.847 0.2 . 1 . . . . . 112 SER N . 27995 1 stop_ save_