data_19655 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19655 _Entry.Title ; CD79b cytosolic domain phosphorylated ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-04 _Entry.Accession_date 2013-12-04 _Entry.Last_release_date 2014-02-11 _Entry.Original_release_date 2014-02-11 _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 'Cytosolic domain of CD79b phosphorylated on the two ITAM tyrosines Tyr196 and Tyr207' _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 Joakim Rosenlow . . . 19655 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Swedish NMR center' . 19655 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19655 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 19655 '15N chemical shifts' 48 19655 '1H chemical shifts' 48 19655 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 . . 2014-02-11 2013-12-04 original author . 19655 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19644 'CD79a cytosolic domain (native)' 19655 BMRB 19645 'CD79b cytosolic domain denatured' 19655 BMRB 19648 'CD79b cytosolic domain phosphorylated' 19655 BMRB 19649 'CD79a cytosolic domain phosphorylated (denatured)' 19655 BMRB 19650 'CD79b cytosolic domain' 19655 BMRB 19651 'CD79a cytosolic domain (denatured)' 19655 BMRB 19656 'CD79b cytosolic domain phosphorylated (on the two ITAM tyrosines Tyr196 and Tyr207, denatured state)' 19655 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19655 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23667548 _Citation.Full_citation . _Citation.Title 'Highly efficient NMR assignment of intrinsically disordered proteins: application to B- and T cell receptor domains.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _Citation.Journal_issue 5 _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 e62947 _Citation.Page_last e62947 _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 Linnea Isaksson . . . 19655 1 2 Maxim Mayzel . . . 19655 1 3 Maria Saline . . . 19655 1 4 Anders Pedersen . . . 19655 1 5 Joakim Rosenlow . . . 19655 1 6 Bernhard Brutscher . . . 19655 1 7 'B. Goran' Karlsson . . . 19655 1 8 Vladislav Orekhov . Y. . 19655 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 19655 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19655 _Assembly.ID 1 _Assembly.Name 'CD79b cytosolic domain phosphorylated' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'Cytosolic domain of CD79b phosphorylated on the two ITAM tyrosines Tyr196 and Tyr207' _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 CD79b_cyt_phosp 1 $CD79b_cyt_phosp A . yes native no no . . . 19655 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD79b_cyt_phosp _Entity.Sf_category entity _Entity.Sf_framecode CD79b_cyt_phosp _Entity.Entry_ID 19655 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD79b_cyt_phosp _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 ; SLLDKDDSKAGMEEDHTXEG LDIDQTATXEDIVTLRTGEV KWSVGEHPGQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _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 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 yes UniProt P40259 . CD79B_HUMAN . . . . . . . . . . . . . . 19655 1 2 no BMRB 19656 . CD79b_cyt_phosp . . . . . 100.00 51 100.00 100.00 1.65e-24 . . . . 19655 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 . SER . 19655 1 2 . LEU . 19655 1 3 . LEU . 19655 1 4 . ASP . 19655 1 5 . LYS . 19655 1 6 . ASP . 19655 1 7 . ASP . 19655 1 8 . SER . 19655 1 9 . LYS . 19655 1 10 . ALA . 19655 1 11 . GLY . 19655 1 12 . MET . 19655 1 13 . GLU . 19655 1 14 . GLU . 19655 1 15 . ASP . 19655 1 16 . HIS . 19655 1 17 . THR . 19655 1 18 . PTR . 19655 1 19 . GLU . 19655 1 20 . GLY . 19655 1 21 . LEU . 19655 1 22 . ASP . 19655 1 23 . ILE . 19655 1 24 . ASP . 19655 1 25 . GLN . 19655 1 26 . THR . 19655 1 27 . ALA . 19655 1 28 . THR . 19655 1 29 . PTR . 19655 1 30 . GLU . 19655 1 31 . ASP . 19655 1 32 . ILE . 19655 1 33 . VAL . 19655 1 34 . THR . 19655 1 35 . LEU . 19655 1 36 . ARG . 19655 1 37 . THR . 19655 1 38 . GLY . 19655 1 39 . GLU . 19655 1 40 . VAL . 19655 1 41 . LYS . 19655 1 42 . TRP . 19655 1 43 . SER . 19655 1 44 . VAL . 19655 1 45 . GLY . 19655 1 46 . GLU . 19655 1 47 . HIS . 19655 1 48 . PRO . 19655 1 49 . GLY . 19655 1 50 . GLN . 19655 1 51 . GLU . 19655 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 19655 1 . LEU 2 2 19655 1 . LEU 3 3 19655 1 . ASP 4 4 19655 1 . LYS 5 5 19655 1 . ASP 6 6 19655 1 . ASP 7 7 19655 1 . SER 8 8 19655 1 . LYS 9 9 19655 1 . ALA 10 10 19655 1 . GLY 11 11 19655 1 . MET 12 12 19655 1 . GLU 13 13 19655 1 . GLU 14 14 19655 1 . ASP 15 15 19655 1 . HIS 16 16 19655 1 . THR 17 17 19655 1 . PTR 18 18 19655 1 . GLU 19 19 19655 1 . GLY 20 20 19655 1 . LEU 21 21 19655 1 . ASP 22 22 19655 1 . ILE 23 23 19655 1 . ASP 24 24 19655 1 . GLN 25 25 19655 1 . THR 26 26 19655 1 . ALA 27 27 19655 1 . THR 28 28 19655 1 . PTR 29 29 19655 1 . GLU 30 30 19655 1 . ASP 31 31 19655 1 . ILE 32 32 19655 1 . VAL 33 33 19655 1 . THR 34 34 19655 1 . LEU 35 35 19655 1 . ARG 36 36 19655 1 . THR 37 37 19655 1 . GLY 38 38 19655 1 . GLU 39 39 19655 1 . VAL 40 40 19655 1 . LYS 41 41 19655 1 . TRP 42 42 19655 1 . SER 43 43 19655 1 . VAL 44 44 19655 1 . GLY 45 45 19655 1 . GLU 46 46 19655 1 . HIS 47 47 19655 1 . PRO 48 48 19655 1 . GLY 49 49 19655 1 . GLN 50 50 19655 1 . GLU 51 51 19655 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 19655 _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 $CD79b_cyt_phosp . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . CD79B . 'cytosolic domain. UniProt ID P40259' . . 19655 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 19655 _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 $CD79b_cyt_phosp . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . pEXP5-NT . . . 'E. coli S12 extract' . . 19655 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 19655 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _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 Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 19655 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19655 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 19655 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 19655 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 19655 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 19655 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 19655 PTR 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-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19655 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 19655 PTR 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 . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 19655 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 19655 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 19655 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 19655 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 19655 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 19655 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 19655 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 19655 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 19655 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 19655 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 19655 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 19655 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 19655 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 19655 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 19655 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 19655 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 19655 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 19655 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 19655 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 19655 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 19655 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 19655 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 19655 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 19655 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 19655 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 19655 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 19655 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 19655 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 19655 PTR 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 . 19655 PTR 2 . SING N H no N 2 . 19655 PTR 3 . SING N HN2 no N 3 . 19655 PTR 4 . SING CA C no N 4 . 19655 PTR 5 . SING CA CB no N 5 . 19655 PTR 6 . SING CA HA no N 6 . 19655 PTR 7 . DOUB C O no N 7 . 19655 PTR 8 . SING C OXT no N 8 . 19655 PTR 9 . SING OXT HXT no N 9 . 19655 PTR 10 . SING CB CG no N 10 . 19655 PTR 11 . SING CB HB2 no N 11 . 19655 PTR 12 . SING CB HB3 no N 12 . 19655 PTR 13 . DOUB CG CD1 yes N 13 . 19655 PTR 14 . SING CG CD2 yes N 14 . 19655 PTR 15 . SING CD1 CE1 yes N 15 . 19655 PTR 16 . SING CD1 HD1 no N 16 . 19655 PTR 17 . DOUB CD2 CE2 yes N 17 . 19655 PTR 18 . SING CD2 HD2 no N 18 . 19655 PTR 19 . DOUB CE1 CZ yes N 19 . 19655 PTR 20 . SING CE1 HE1 no N 20 . 19655 PTR 21 . SING CE2 CZ yes N 21 . 19655 PTR 22 . SING CE2 HE2 no N 22 . 19655 PTR 23 . SING CZ OH no N 23 . 19655 PTR 24 . SING OH P no N 24 . 19655 PTR 25 . DOUB P O1P no N 25 . 19655 PTR 26 . SING P O2P no N 26 . 19655 PTR 27 . SING P O3P no N 27 . 19655 PTR 28 . SING O2P HO2P no N 28 . 19655 PTR 29 . SING O3P HO3P no N 29 . 19655 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CD79b_cytosolic_domain_phosphorylated _Sample.Sf_category sample _Sample.Sf_framecode CD79b_cytosolic_domain_phosphorylated _Sample.Entry_ID 19655 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM Sodium phosphate, 150mM sodium chloride, 2mM DTT, 1x Complete protease inhibitor cocktail (Roche), 0.02% sodium azide, 100uM Trimethylsilyl propanoic acid (TSP), 12mM magnesium chloride, ATP, 300nM Fyn kinase' _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 CD79b_cyt_phosp '[U-99% 13C; U-99% 15N]' . . 1 $CD79b_cyt_phosp . . . 200 300 uM . . . . 19655 1 2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19655 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19655 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19655 1 5 'Complete EDTA-free' 'natural abundance' . . . . . . 1 . . X . . . . 19655 1 6 TSP 'natural abundance' . . . . . . 100 . . uM . . . . 19655 1 7 'magnesium chloride' 'natural abundance' . . . . . . 12 . . mM . . . . 19655 1 8 ATP 'natural abundance' . . . . . . 1 . . mM . . . . 19655 1 9 'Fyn kinase' 'natural abundance' . . . . . . 300 . . nM . . . . 19655 1 10 'Sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 19655 1 11 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19655 1 12 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19655 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 19655 _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 pH 7.000 0.1 pH 19655 1 pressure 1 . atm 19655 1 temperature 283 . K 19655 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 19655 _Software.ID 1 _Software.Name AutoAssign _Software.Version 2.3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 19655 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Automatic assignment' 19655 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19655 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19655 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 19655 2 stop_ save_ save_MDDNMR _Software.Sf_category software _Software.Sf_framecode MDDNMR _Software.Entry_ID 19655 _Software.ID 3 _Software.Name MDDNMR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(MDDNMR) Orekhov, Jaravine, Mayzel, Kazimierczuk' . http://nmr.gu.se 19655 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 19655 3 stop_ save_ save_TANSY _Software.Sf_category software _Software.Sf_framecode TANSY _Software.Entry_ID 19655 _Software.ID 4 _Software.Name TANSY _Software.Version 1.0 _Software.Details 'Targeted Acquisition Nmr SpectroscopY' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(MDDNMR) Orekhov, Jaravine, Mayzel, Kazimierczuk' . . 19655 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing & analysis' 19655 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19655 _Software.ID 5 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19655 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 19655 5 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 19655 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _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 19655 _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 Varian 'Unity Inova' . 600 . . . 19655 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 19655 _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 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 2 '3D HN(ca)CO' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 3 '3D HNCA' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 4 '3D HNCACB' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 5 '3D HNCO' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $CD79b_cytosolic_domain_phosphorylated isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19655 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 19655 _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 TSP protons . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19655 1 H 1 TSP protons . . . . ppm 0 internal direct 1 . . . . . . . . . 19655 1 N 15 TSP protons . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19655 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_CD79b_cyt_phosph_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CD79b_cyt_phosph_assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19655 _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' . . . 19655 1 2 '3D HN(ca)CO' . . . 19655 1 3 '3D HNCA' . . . 19655 1 4 '3D HNCACB' . . . 19655 1 5 '3D HNCO' . . . 19655 1 6 '3D HN(CO)CA' . . . 19655 1 7 '3D HN(COCA)CB' . . . 19655 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $TANSY . . 19655 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU C C 13 177.506 . . . . . . . 2 Leu C . 19655 1 2 . 1 1 2 2 LEU CA C 13 56.0873 . . . . . . . 2 Leu Ca . 19655 1 3 . 1 1 2 2 LEU CB C 13 42.1866 . . . . . . . 2 Leu Cb . 19655 1 4 . 1 1 3 3 LEU H H 1 8.22142 . . . . . . . 3 Leu H . 19655 1 5 . 1 1 3 3 LEU C C 13 177.137 . . . . . . . 3 Leu C . 19655 1 6 . 1 1 3 3 LEU CA C 13 55.1977 . . . . . . . 3 Leu Ca . 19655 1 7 . 1 1 3 3 LEU CB C 13 42.2103 . . . . . . . 3 Leu Cb . 19655 1 8 . 1 1 3 3 LEU N N 15 121.857 . . . . . . . 3 Leu N . 19655 1 9 . 1 1 4 4 ASP H H 1 8.04461 . . . . . . . 4 Asp H . 19655 1 10 . 1 1 4 4 ASP C C 13 176.232 . . . . . . . 4 Asp C . 19655 1 11 . 1 1 4 4 ASP CA C 13 54.355 . . . . . . . 4 Asp Ca . 19655 1 12 . 1 1 4 4 ASP CB C 13 41.2272 . . . . . . . 4 Asp Cb . 19655 1 13 . 1 1 4 4 ASP N N 15 121.567 . . . . . . . 4 Asp N . 19655 1 14 . 1 1 5 5 LYS H H 1 8.2148 . . . . . . . 5 Lys H . 19655 1 15 . 1 1 5 5 LYS C C 13 176.332 . . . . . . . 5 Lys C . 19655 1 16 . 1 1 5 5 LYS CA C 13 56.5295 . . . . . . . 5 Lys Ca . 19655 1 17 . 1 1 5 5 LYS CB C 13 32.8769 . . . . . . . 5 Lys Cb . 19655 1 18 . 1 1 5 5 LYS N N 15 122.343 . . . . . . . 5 Lys N . 19655 1 19 . 1 1 6 6 ASP H H 1 8.39352 . . . . . . . 6 Asp H . 19655 1 20 . 1 1 6 6 ASP C C 13 176.198 . . . . . . . 6 Asp C . 19655 1 21 . 1 1 6 6 ASP CA C 13 54.241 . . . . . . . 6 Asp Ca . 19655 1 22 . 1 1 6 6 ASP CB C 13 41.0836 . . . . . . . 6 Asp Cb . 19655 1 23 . 1 1 6 6 ASP N N 15 122.2 . . . . . . . 6 Asp N . 19655 1 24 . 1 1 7 7 ASP H H 1 8.30913 . . . . . . . 7 Asp H . 19655 1 25 . 1 1 7 7 ASP C C 13 176.854 . . . . . . . 7 Asp C . 19655 1 26 . 1 1 7 7 ASP CA C 13 54.456 . . . . . . . 7 Asp Ca . 19655 1 27 . 1 1 7 7 ASP CB C 13 40.9947 . . . . . . . 7 Asp Cb . 19655 1 28 . 1 1 7 7 ASP N N 15 123.065 . . . . . . . 7 Asp N . 19655 1 29 . 1 1 8 8 SER H H 1 8.35002 . . . . . . . 8 Ser H . 19655 1 30 . 1 1 8 8 SER C C 13 175.084 . . . . . . . 8 Ser C . 19655 1 31 . 1 1 8 8 SER CA C 13 59.3885 . . . . . . . 8 Ser Ca . 19655 1 32 . 1 1 8 8 SER CB C 13 63.6225 . . . . . . . 8 Ser Cb . 19655 1 33 . 1 1 8 8 SER N N 15 117.446 . . . . . . . 8 Ser N . 19655 1 34 . 1 1 9 9 LYS H H 1 8.22475 . . . . . . . 9 Lys H . 19655 1 35 . 1 1 9 9 LYS C C 13 176.581 . . . . . . . 9 Lys C . 19655 1 36 . 1 1 9 9 LYS CA C 13 56.1598 . . . . . . . 9 Lys Ca . 19655 1 37 . 1 1 9 9 LYS CB C 13 32.5959 . . . . . . . 9 Lys Cb . 19655 1 38 . 1 1 9 9 LYS N N 15 123.441 . . . . . . . 9 Lys N . 19655 1 39 . 1 1 10 10 ALA H H 1 8.11728 . . . . . . . 10 Ala H . 19655 1 40 . 1 1 10 10 ALA C C 13 178.528 . . . . . . . 10 Ala C . 19655 1 41 . 1 1 10 10 ALA CA C 13 53.0165 . . . . . . . 10 Ala Ca . 19655 1 42 . 1 1 10 10 ALA CB C 13 19.1188 . . . . . . . 10 Ala Cb . 19655 1 43 . 1 1 10 10 ALA N N 15 125.425 . . . . . . . 10 Ala N . 19655 1 44 . 1 1 11 11 GLY H H 1 8.4707 . . . . . . . 11 Gly H . 19655 1 45 . 1 1 11 11 GLY C C 13 174.458 . . . . . . . 11 Gly C . 19655 1 46 . 1 1 11 11 GLY CA C 13 45.4045 . . . . . . . 11 Gly Ca . 19655 1 47 . 1 1 11 11 GLY N N 15 109.371 . . . . . . . 11 Gly N . 19655 1 48 . 1 1 12 12 MET H H 1 8.12103 . . . . . . . 12 Met H . 19655 1 49 . 1 1 12 12 MET C C 13 176.457 . . . . . . . 12 Met C . 19655 1 50 . 1 1 12 12 MET CA C 13 55.4672 . . . . . . . 12 Met Ca . 19655 1 51 . 1 1 12 12 MET CB C 13 32.9502 . . . . . . . 12 Met Cb . 19655 1 52 . 1 1 12 12 MET N N 15 120.333 . . . . . . . 12 Met N . 19655 1 53 . 1 1 13 13 GLU H H 1 8.54304 . . . . . . . 13 Glu H . 19655 1 54 . 1 1 13 13 GLU C C 13 176.54 . . . . . . . 13 Glu C . 19655 1 55 . 1 1 13 13 GLU CA C 13 56.7192 . . . . . . . 13 Glu Ca . 19655 1 56 . 1 1 13 13 GLU CB C 13 30.1134 . . . . . . . 13 Glu Cb . 19655 1 57 . 1 1 13 13 GLU N N 15 122.79 . . . . . . . 13 Glu N . 19655 1 58 . 1 1 14 14 GLU H H 1 8.42074 . . . . . . . 14 Glu H . 19655 1 59 . 1 1 14 14 GLU C C 13 175.922 . . . . . . . 14 Glu C . 19655 1 60 . 1 1 14 14 GLU CA C 13 56.34 . . . . . . . 14 Glu Ca . 19655 1 61 . 1 1 14 14 GLU CB C 13 30.5063 . . . . . . . 14 Glu Cb . 19655 1 62 . 1 1 14 14 GLU N N 15 122.646 . . . . . . . 14 Glu N . 19655 1 63 . 1 1 15 15 ASP H H 1 8.35616 . . . . . . . 15 Asp H . 19655 1 64 . 1 1 15 15 ASP C C 13 176.112 . . . . . . . 15 Asp C . 19655 1 65 . 1 1 15 15 ASP CA C 13 54.3088 . . . . . . . 15 Asp Ca . 19655 1 66 . 1 1 15 15 ASP CB C 13 41.2892 . . . . . . . 15 Asp Cb . 19655 1 67 . 1 1 15 15 ASP N N 15 122.162 . . . . . . . 15 Asp N . 19655 1 68 . 1 1 16 16 HIS H H 1 8.57117 . . . . . . . 16 His H . 19655 1 69 . 1 1 16 16 HIS C C 13 174.435 . . . . . . . 16 His C . 19655 1 70 . 1 1 16 16 HIS CA C 13 54.9096 . . . . . . . 16 His Ca . 19655 1 71 . 1 1 16 16 HIS CB C 13 28.8883 . . . . . . . 16 His Cb . 19655 1 72 . 1 1 16 16 HIS N N 15 120.936 . . . . . . . 16 His N . 19655 1 73 . 1 1 17 17 THR H H 1 8.19641 . . . . . . . 17 Thr H . 19655 1 74 . 1 1 17 17 THR C C 13 174.292 . . . . . . . 17 Thr C . 19655 1 75 . 1 1 17 17 THR CA C 13 62.1957 . . . . . . . 17 Thr Ca . 19655 1 76 . 1 1 17 17 THR CB C 13 70.0154 . . . . . . . 17 Thr Cb . 19655 1 77 . 1 1 17 17 THR N N 15 116.288 . . . . . . . 17 Thr N . 19655 1 78 . 1 1 18 18 PTR H H 1 8.45211 . . . . . . . 18 Tyr H . 19655 1 79 . 1 1 18 18 PTR C C 13 175.794 . . . . . . . 18 Tyr C . 19655 1 80 . 1 1 18 18 PTR CA C 13 57.7651 . . . . . . . 18 Tyr Ca . 19655 1 81 . 1 1 18 18 PTR CB C 13 38.8765 . . . . . . . 18 Tyr Cb . 19655 1 82 . 1 1 18 18 PTR N N 15 122.918 . . . . . . . 18 Tyr N . 19655 1 83 . 1 1 19 19 GLU H H 1 8.37414 . . . . . . . 19 Glu H . 19655 1 84 . 1 1 19 19 GLU C C 13 176.875 . . . . . . . 19 Glu C . 19655 1 85 . 1 1 19 19 GLU CA C 13 56.6961 . . . . . . . 19 Glu Ca . 19655 1 86 . 1 1 19 19 GLU CB C 13 30.3559 . . . . . . . 19 Glu Cb . 19655 1 87 . 1 1 19 19 GLU N N 15 123.048 . . . . . . . 19 Glu N . 19655 1 88 . 1 1 20 20 GLY H H 1 8.39569 . . . . . . . 20 Gly H . 19655 1 89 . 1 1 20 20 GLY C C 13 174.112 . . . . . . . 20 Gly C . 19655 1 90 . 1 1 20 20 GLY CA C 13 45.3725 . . . . . . . 20 Gly Ca . 19655 1 91 . 1 1 20 20 GLY N N 15 110.877 . . . . . . . 20 Gly N . 19655 1 92 . 1 1 21 21 LEU H H 1 8.08898 . . . . . . . 21 Leu H . 19655 1 93 . 1 1 21 21 LEU C C 13 177.174 . . . . . . . 21 Leu C . 19655 1 94 . 1 1 21 21 LEU CA C 13 54.99 . . . . . . . 21 Leu Ca . 19655 1 95 . 1 1 21 21 LEU CB C 13 42.6424 . . . . . . . 21 Leu Cb . 19655 1 96 . 1 1 21 21 LEU N N 15 122.108 . . . . . . . 21 Leu N . 19655 1 97 . 1 1 22 22 ASP H H 1 8.46937 . . . . . . . 22 Asp H . 19655 1 98 . 1 1 22 22 ASP C C 13 176.275 . . . . . . . 22 Asp C . 19655 1 99 . 1 1 22 22 ASP CA C 13 54.1573 . . . . . . . 22 Asp Ca . 19655 1 100 . 1 1 22 22 ASP CB C 13 40.8646 . . . . . . . 22 Asp Cb . 19655 1 101 . 1 1 22 22 ASP N N 15 122.382 . . . . . . . 22 Asp N . 19655 1 102 . 1 1 23 23 ILE H H 1 8.01685 . . . . . . . 23 Ile H . 19655 1 103 . 1 1 23 23 ILE C C 13 176.106 . . . . . . . 23 Ile C . 19655 1 104 . 1 1 23 23 ILE CA C 13 61.2654 . . . . . . . 23 Ile Ca . 19655 1 105 . 1 1 23 23 ILE CB C 13 39.0208 . . . . . . . 23 Ile Cb . 19655 1 106 . 1 1 23 23 ILE N N 15 121.484 . . . . . . . 23 Ile N . 19655 1 107 . 1 1 24 24 ASP H H 1 8.42155 . . . . . . . 24 Asp H . 19655 1 108 . 1 1 24 24 ASP C C 13 176.539 . . . . . . . 24 Asp C . 19655 1 109 . 1 1 24 24 ASP CA C 13 54.3934 . . . . . . . 24 Asp Ca . 19655 1 110 . 1 1 24 24 ASP CB C 13 40.959 . . . . . . . 24 Asp Cb . 19655 1 111 . 1 1 24 24 ASP N N 15 124.758 . . . . . . . 24 Asp N . 19655 1 112 . 1 1 25 25 GLN H H 1 8.42123 . . . . . . . 25 Gln H . 19655 1 113 . 1 1 25 25 GLN C C 13 176.368 . . . . . . . 25 Gln C . 19655 1 114 . 1 1 25 25 GLN CA C 13 55.9524 . . . . . . . 25 Gln Ca . 19655 1 115 . 1 1 25 25 GLN CB C 13 29.3399 . . . . . . . 25 Gln Cb . 19655 1 116 . 1 1 25 25 GLN N N 15 122.695 . . . . . . . 25 Gln N . 19655 1 117 . 1 1 26 26 THR H H 1 8.27314 . . . . . . . 26 Thr H . 19655 1 118 . 1 1 26 26 THR C C 13 174.543 . . . . . . . 26 Thr C . 19655 1 119 . 1 1 26 26 THR CA C 13 62.5738 . . . . . . . 26 Thr Ca . 19655 1 120 . 1 1 26 26 THR CB C 13 69.7872 . . . . . . . 26 Thr Cb . 19655 1 121 . 1 1 26 26 THR N N 15 116.341 . . . . . . . 26 Thr N . 19655 1 122 . 1 1 27 27 ALA H H 1 8.28476 . . . . . . . 27 Ala H . 19655 1 123 . 1 1 27 27 ALA C C 13 177.798 . . . . . . . 27 Ala C . 19655 1 124 . 1 1 27 27 ALA CA C 13 52.5813 . . . . . . . 27 Ala Ca . 19655 1 125 . 1 1 27 27 ALA CB C 13 19.4012 . . . . . . . 27 Ala Cb . 19655 1 126 . 1 1 27 27 ALA N N 15 127.771 . . . . . . . 27 Ala N . 19655 1 127 . 1 1 28 28 THR H H 1 8.15831 . . . . . . . 28 Thr H . 19655 1 128 . 1 1 28 28 THR C C 13 174.529 . . . . . . . 28 Thr C . 19655 1 129 . 1 1 28 28 THR CA C 13 61.5542 . . . . . . . 28 Thr Ca . 19655 1 130 . 1 1 28 28 THR CB C 13 70.1716 . . . . . . . 28 Thr Cb . 19655 1 131 . 1 1 28 28 THR N N 15 114.333 . . . . . . . 28 Thr N . 19655 1 132 . 1 1 29 29 PTR H H 1 8.29128 . . . . . . . 29 Tyr H . 19655 1 133 . 1 1 29 29 PTR C C 13 175.993 . . . . . . . 29 Tyr C . 19655 1 134 . 1 1 29 29 PTR CA C 13 58.3116 . . . . . . . 29 Tyr Ca . 19655 1 135 . 1 1 29 29 PTR CB C 13 38.8283 . . . . . . . 29 Tyr Cb . 19655 1 136 . 1 1 29 29 PTR N N 15 122.851 . . . . . . . 29 Tyr N . 19655 1 137 . 1 1 30 30 GLU H H 1 8.34668 . . . . . . . 30 Glu H . 19655 1 138 . 1 1 30 30 GLU C C 13 176.216 . . . . . . . 30 Glu C . 19655 1 139 . 1 1 30 30 GLU CA C 13 56.8515 . . . . . . . 30 Glu Ca . 19655 1 140 . 1 1 30 30 GLU CB C 13 30.4433 . . . . . . . 30 Glu Cb . 19655 1 141 . 1 1 30 30 GLU N N 15 121.974 . . . . . . . 30 Glu N . 19655 1 142 . 1 1 31 31 ASP H H 1 8.28562 . . . . . . . 31 Asp H . 19655 1 143 . 1 1 31 31 ASP C C 13 176.44 . . . . . . . 31 Asp C . 19655 1 144 . 1 1 31 31 ASP CA C 13 54.6367 . . . . . . . 31 Asp Ca . 19655 1 145 . 1 1 31 31 ASP CB C 13 40.895 . . . . . . . 31 Asp Cb . 19655 1 146 . 1 1 31 31 ASP N N 15 122.277 . . . . . . . 31 Asp N . 19655 1 147 . 1 1 32 32 ILE H H 1 8.04486 . . . . . . . 32 Ile H . 19655 1 148 . 1 1 32 32 ILE C C 13 176.786 . . . . . . . 32 Ile C . 19655 1 149 . 1 1 32 32 ILE CA C 13 61.7326 . . . . . . . 32 Ile Ca . 19655 1 150 . 1 1 32 32 ILE CB C 13 38.5596 . . . . . . . 32 Ile Cb . 19655 1 151 . 1 1 32 32 ILE N N 15 122.139 . . . . . . . 32 Ile N . 19655 1 152 . 1 1 33 33 VAL H H 1 8.23242 . . . . . . . 33 Val H . 19655 1 153 . 1 1 33 33 VAL C C 13 176.899 . . . . . . . 33 Val C . 19655 1 154 . 1 1 33 33 VAL CA C 13 63.356 . . . . . . . 33 Val Ca . 19655 1 155 . 1 1 33 33 VAL CB C 13 32.4752 . . . . . . . 33 Val Cb . 19655 1 156 . 1 1 33 33 VAL N N 15 125.13 . . . . . . . 33 Val N . 19655 1 157 . 1 1 34 34 THR H H 1 8.19329 . . . . . . . 34 Thr H . 19655 1 158 . 1 1 34 34 THR C C 13 174.747 . . . . . . . 34 Thr C . 19655 1 159 . 1 1 34 34 THR CA C 13 62.6433 . . . . . . . 34 Thr Ca . 19655 1 160 . 1 1 34 34 THR CB C 13 69.4867 . . . . . . . 34 Thr Cb . 19655 1 161 . 1 1 34 34 THR N N 15 119.515 . . . . . . . 34 Thr N . 19655 1 162 . 1 1 35 35 LEU H H 1 8.17911 . . . . . . . 35 Leu H . 19655 1 163 . 1 1 35 35 LEU C C 13 177.548 . . . . . . . 35 Leu C . 19655 1 164 . 1 1 35 35 LEU CA C 13 55.4543 . . . . . . . 35 Leu Ca . 19655 1 165 . 1 1 35 35 LEU CB C 13 42.3527 . . . . . . . 35 Leu Cb . 19655 1 166 . 1 1 35 35 LEU N N 15 125.512 . . . . . . . 35 Leu N . 19655 1 167 . 1 1 36 36 ARG H H 1 8.36653 . . . . . . . 36 Arg H . 19655 1 168 . 1 1 36 36 ARG C C 13 176.787 . . . . . . . 36 Arg C . 19655 1 169 . 1 1 36 36 ARG CA C 13 56.2803 . . . . . . . 36 Arg Ca . 19655 1 170 . 1 1 36 36 ARG CB C 13 30.6425 . . . . . . . 36 Arg Cb . 19655 1 171 . 1 1 36 36 ARG N N 15 122.846 . . . . . . . 36 Arg N . 19655 1 172 . 1 1 37 37 THR H H 1 8.13764 . . . . . . . 37 Thr H . 19655 1 173 . 1 1 37 37 THR C C 13 175.312 . . . . . . . 37 Thr C . 19655 1 174 . 1 1 37 37 THR CA C 13 62.3833 . . . . . . . 37 Thr Ca . 19655 1 175 . 1 1 37 37 THR CB C 13 69.7821 . . . . . . . 37 Thr Cb . 19655 1 176 . 1 1 37 37 THR N N 15 115.544 . . . . . . . 37 Thr N . 19655 1 177 . 1 1 38 38 GLY H H 1 8.41448 . . . . . . . 38 Gly H . 19655 1 178 . 1 1 38 38 GLY C C 13 174.007 . . . . . . . 38 Gly C . 19655 1 179 . 1 1 38 38 GLY CA C 13 45.2483 . . . . . . . 38 Gly Ca . 19655 1 180 . 1 1 38 38 GLY N N 15 112.001 . . . . . . . 38 Gly N . 19655 1 181 . 1 1 39 39 GLU H H 1 8.15068 . . . . . . . 39 Glu H . 19655 1 182 . 1 1 39 39 GLU C C 13 176.452 . . . . . . . 39 Glu C . 19655 1 183 . 1 1 39 39 GLU CA C 13 56.3828 . . . . . . . 39 Glu Ca . 19655 1 184 . 1 1 39 39 GLU CB C 13 30.526 . . . . . . . 39 Glu Cb . 19655 1 185 . 1 1 39 39 GLU N N 15 121.525 . . . . . . . 39 Glu N . 19655 1 186 . 1 1 40 40 VAL H H 1 8.24019 . . . . . . . 40 Val H . 19655 1 187 . 1 1 40 40 VAL C C 13 176.038 . . . . . . . 40 Val C . 19655 1 188 . 1 1 40 40 VAL CA C 13 62.3673 . . . . . . . 40 Val Ca . 19655 1 189 . 1 1 40 40 VAL CB C 13 32.7224 . . . . . . . 40 Val Cb . 19655 1 190 . 1 1 40 40 VAL N N 15 123.13 . . . . . . . 40 Val N . 19655 1 191 . 1 1 41 41 LYS H H 1 8.33259 . . . . . . . 41 Lys H . 19655 1 192 . 1 1 41 41 LYS C C 13 176.011 . . . . . . . 41 Lys C . 19655 1 193 . 1 1 41 41 LYS CA C 13 56.0391 . . . . . . . 41 Lys Ca . 19655 1 194 . 1 1 41 41 LYS CB C 13 32.9941 . . . . . . . 41 Lys Cb . 19655 1 195 . 1 1 41 41 LYS N N 15 126.46 . . . . . . . 41 Lys N . 19655 1 196 . 1 1 42 42 TRP H H 1 8.13453 . . . . . . . 42 Trp H . 19655 1 197 . 1 1 42 42 TRP C C 13 176.13 . . . . . . . 42 Trp C . 19655 1 198 . 1 1 42 42 TRP CA C 13 57.055 . . . . . . . 42 Trp Ca . 19655 1 199 . 1 1 42 42 TRP CB C 13 29.9202 . . . . . . . 42 Trp Cb . 19655 1 200 . 1 1 42 42 TRP N N 15 123.656 . . . . . . . 42 Trp N . 19655 1 201 . 1 1 43 43 SER H H 1 8.21625 . . . . . . . 43 Ser H . 19655 1 202 . 1 1 43 43 SER C C 13 174.208 . . . . . . . 43 Ser C . 19655 1 203 . 1 1 43 43 SER CA C 13 57.9527 . . . . . . . 43 Ser Ca . 19655 1 204 . 1 1 43 43 SER CB C 13 64.0919 . . . . . . . 43 Ser Cb . 19655 1 205 . 1 1 43 43 SER N N 15 118.899 . . . . . . . 43 Ser N . 19655 1 206 . 1 1 44 44 VAL H H 1 8.12711 . . . . . . . 44 Val H . 19655 1 207 . 1 1 44 44 VAL C C 13 176.748 . . . . . . . 44 Val C . 19655 1 208 . 1 1 44 44 VAL CA C 13 62.8882 . . . . . . . 44 Val Ca . 19655 1 209 . 1 1 44 44 VAL CB C 13 32.5343 . . . . . . . 44 Val Cb . 19655 1 210 . 1 1 44 44 VAL N N 15 122.403 . . . . . . . 44 Val N . 19655 1 211 . 1 1 45 45 GLY H H 1 8.42329 . . . . . . . 45 Gly H . 19655 1 212 . 1 1 45 45 GLY C C 13 173.91 . . . . . . . 45 Gly C . 19655 1 213 . 1 1 45 45 GLY CA C 13 44.9855 . . . . . . . 45 Gly Ca . 19655 1 214 . 1 1 45 45 GLY N N 15 112.959 . . . . . . . 45 Gly N . 19655 1 215 . 1 1 46 46 GLU H H 1 8.09966 . . . . . . . 46 Glu H . 19655 1 216 . 1 1 46 46 GLU C C 13 176.048 . . . . . . . 46 Glu C . 19655 1 217 . 1 1 46 46 GLU CA C 13 56.3447 . . . . . . . 46 Glu Ca . 19655 1 218 . 1 1 46 46 GLU CB C 13 30.5903 . . . . . . . 46 Glu Cb . 19655 1 219 . 1 1 46 46 GLU N N 15 120.502 . . . . . . . 46 Glu N . 19655 1 220 . 1 1 47 47 HIS H H 1 8.49353 . . . . . . . 47 His H . 19655 1 221 . 1 1 47 47 HIS N N 15 120.022 . . . . . . . 47 His N . 19655 1 222 . 1 1 48 48 PRO C C 13 177.749 . . . . . . . 48 Pro C . 19655 1 223 . 1 1 48 48 PRO CA C 13 63.5082 . . . . . . . 48 Pro Ca . 19655 1 224 . 1 1 48 48 PRO CB C 13 32.0216 . . . . . . . 48 Pro Cb . 19655 1 225 . 1 1 49 49 GLY H H 1 8.64938 . . . . . . . 49 Gly H . 19655 1 226 . 1 1 49 49 GLY C C 13 173.975 . . . . . . . 49 Gly C . 19655 1 227 . 1 1 49 49 GLY CA C 13 45.2781 . . . . . . . 49 Gly Ca . 19655 1 228 . 1 1 49 49 GLY N N 15 111.09 . . . . . . . 49 Gly N . 19655 1 229 . 1 1 50 50 GLN H H 1 8.15118 . . . . . . . 50 Gln H . 19655 1 230 . 1 1 50 50 GLN C C 13 175.175 . . . . . . . 50 Gln C . 19655 1 231 . 1 1 50 50 GLN CA C 13 55.5862 . . . . . . . 50 Gln Ca . 19655 1 232 . 1 1 50 50 GLN CB C 13 29.9637 . . . . . . . 50 Gln Cb . 19655 1 233 . 1 1 50 50 GLN N N 15 120.746 . . . . . . . 50 Gln N . 19655 1 234 . 1 1 51 51 GLU H H 1 8.21208 . . . . . . . 51 Glu H . 19655 1 235 . 1 1 51 51 GLU N N 15 128.73 . . . . . . . 51 Glu N . 19655 1 stop_ save_