data_18106 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18106 _Entry.Title ; MARCKS MH2 Domain free and mAb 3C3 bounded ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-28 _Entry.Accession_date 2011-11-28 _Entry.Last_release_date 2014-03-14 _Entry.Original_release_date 2014-03-14 _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 ; The S25p and S25up (1.2 mM) NMR samples were prepared in 10 mM phosphate buffer saline (PBS) pH 7.2 and pH 5.0 with 10% of D2O. For the peptide-antibody interaction studies, mAb 3C3 was added directly on the NMR samples for a final concentration of 3.6 M (300:1 molar ratio peptide-antibody). NMR experiments were carried out on Varian Inova 600 MHz or on Bruker Avance DRX 600 MHz at 5 oC or 25 oC. ; _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 Luzineide Tinoco . W. . 18106 2 Jully Fraga . L. . 18106 3 Cristiane AnoBom . D. . 18106 4 Flavio Zolessi . . . 18106 5 Gonzalo Obal . . . 18106 6 Andrea Toledo . . . 18106 7 Otto Pritsch . . . 18106 8 Cristina Arruti . . . 18106 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Federal University of Rio de Janeiro' . 18106 2 . 'Multiusers NMR Laboratory - LAMAR' . 18106 3 . 'Universidad de la Rep blica' . 18106 4 . 'Institut Pasteur de Montevideo' . 18106 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18106 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 202 18106 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 . . 2014-03-14 2011-11-28 original author . 18106 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18104 'S25p (un-phosphorylated)' 18106 BMRB 18105 'S25p (phosphorylated)' 18106 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18106 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24590112 _Citation.Full_citation . _Citation.Title 'Structural characterization of a neuroblast-specific phosphorylated region of MARCKS' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics' _Citation.Journal_volume 1844 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 837 _Citation.Page_last 849 _Citation.Year 2014 _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 Luzineide Tinoco . W. . 18106 1 2 Jully Fraga . L. . 18106 1 3 Cristiane AnoBom . D. . 18106 1 4 Flavio Zolessi . . . 18106 1 5 Gonzalo Obal . . . 18106 1 6 Andrea Toledo . . . 18106 1 7 Otto Pritsch . . . 18106 1 8 Cristina Arruti . . . 18106 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'MH2 domain' 18106 1 neuroblast 18106 1 peptide-antibody 18106 1 phophorylation 18106 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18106 _Assembly.ID 1 _Assembly.Name S25p-mAb3c3 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 172000 _Assembly.Enzyme_commission_number . _Assembly.Details 'S25p (phosphorylated MARCKS peptide) interacting wiht the monoclonal antibody 3C3' _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 S25p-3C3 1 $MARCKS_peptides A . yes native no no . . . 18106 1 2 mAb3c3 2 $3C3 B . no native no no . . . 18106 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MARCKS_peptides _Entity.Sf_category entity _Entity.Sf_framecode MARCKS_peptides _Entity.Entry_ID 18106 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MARCKS_peptides _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 ; EKPGEAVAAXPSKANGQENG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 1-20 represents part (residues 16-35) of the MH2 Gallus gallus MARCKS domain' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'MH2 Gallus gallus MARCKS domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1941 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details P16527 _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18105 . MARCKS_peptides . . . . . 100.00 20 100.00 100.00 3.59e-02 . . . . 18106 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'regions of MARCKS phosphorylated isoform specific for neuroblasts and some types of neurons' 18106 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 . GLU . 18106 1 2 . LYS . 18106 1 3 . PRO . 18106 1 4 . GLY . 18106 1 5 . GLU . 18106 1 6 . ALA . 18106 1 7 . VAL . 18106 1 8 . ALA . 18106 1 9 . ALA . 18106 1 10 . SEP . 18106 1 11 . PRO . 18106 1 12 . SER . 18106 1 13 . LYS . 18106 1 14 . ALA . 18106 1 15 . ASN . 18106 1 16 . GLY . 18106 1 17 . GLN . 18106 1 18 . GLU . 18106 1 19 . ASN . 18106 1 20 . GLY . 18106 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 . GLU 1 1 18106 1 . LYS 2 2 18106 1 . PRO 3 3 18106 1 . GLY 4 4 18106 1 . GLU 5 5 18106 1 . ALA 6 6 18106 1 . VAL 7 7 18106 1 . ALA 8 8 18106 1 . ALA 9 9 18106 1 . SEP 10 10 18106 1 . PRO 11 11 18106 1 . SER 12 12 18106 1 . LYS 13 13 18106 1 . ALA 14 14 18106 1 . ASN 15 15 18106 1 . GLY 16 16 18106 1 . GLN 17 17 18106 1 . GLU 18 18 18106 1 . ASN 19 19 18106 1 . GLY 20 20 18106 1 stop_ save_ save_3C3 _Entity.Sf_category entity _Entity.Sf_framecode 3C3 _Entity.Entry_ID 18106 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 3C3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 3C3 _Entity.Nonpolymer_comp_label $chem_comp_3C3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 3C3 . 18106 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18106 _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 $MARCKS_peptides . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 18106 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 18106 _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 $MARCKS_peptides . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18106 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3C3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3C3 _Chem_comp.Entry_ID 18106 _Chem_comp.ID 3C3 _Chem_comp.Provenance . _Chem_comp.Name 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE) _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 3C3 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2006-03-09 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3C3 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H15 N9 O2' _Chem_comp.Formula_weight 281.275 _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 2CGW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 19 15:51:01 2012 ; _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 AZHWQKVREXJRBF-UHFFFAOYSA-N InChIKey InChI 1.03 18106 3C3 CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N SMILES 'OpenEye OEToolkits' 1.5.0 18106 3C3 CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18106 3C3 CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3 SMILES CACTVS 3.341 18106 3C3 CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3 SMILES_CANONICAL CACTVS 3.341 18106 3C3 InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3 InChI InChI 1.03 18106 3C3 n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC SMILES ACDLabs 10.04 18106 3C3 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 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine) 'SYSTEMATIC NAME' ACDLabs 10.04 18106 3C3 4-[5-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-2-propyl-1,2,4-triazol-3-yl]-2,5-dihydro-1,2,5-oxadiazol-3-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18106 3C3 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 N16 . N16 . . N . . N 0 . . . . no no . . . . 6.531 . -2.446 . 19.017 . 1.446 -2.446 1.410 1 . 18106 3C3 C8 . C8 . . C . . N 0 . . . . no no . . . . 5.333 . -2.832 . 19.492 . 2.301 -1.880 0.479 2 . 18106 3C3 N10 . N10 . . N . . N 0 . . . . no no . . . . 4.611 . -2.136 . 20.373 . 3.577 -2.329 0.192 3 . 18106 3C3 O14 . O14 . . O . . N 0 . . . . no no . . . . 3.424 . -2.887 . 20.613 . 4.125 -1.490 -0.811 4 . 18106 3C3 N12 . N12 . . N . . N 0 . . . . no no . . . . 3.493 . -4.072 . 19.800 . 3.130 -0.526 -1.120 5 . 18106 3C3 C4 . C4 . . C . . N 0 . . . . no no . . . . 4.664 . -4.016 . 19.150 . 2.015 -0.803 -0.289 6 . 18106 3C3 C1 . C1 . . C . . N 0 . . . . yes no . . . . 5.198 . -4.892 . 18.219 . 0.760 -0.053 -0.269 7 . 18106 3C3 N3 . N3 . . N . . N 0 . . . . yes no . . . . 6.438 . -4.834 . 17.739 . -0.456 -0.567 -0.165 8 . 18106 3C3 N7 . N7 . . N . . N 0 . . . . yes no . . . . 4.597 . -5.907 . 17.584 . 0.633 1.304 -0.345 9 . 18106 3C3 C18 . C18 . . C . . N 0 . . . . no no . . . . 3.182 . -6.324 . 17.791 . 1.717 2.282 -0.467 10 . 18106 3C3 C19 . C19 . . C . . N 0 . . . . no no . . . . 2.941 . -7.726 . 17.218 . 2.171 2.716 0.928 11 . 18106 3C3 C20 . C20 . . C . . N 0 . . . . no no . . . . 1.458 . -7.965 . 16.898 . 3.304 3.737 0.801 12 . 18106 3C3 N5 . N5 . . N . . N 0 . . . . yes no . . . . 5.382 . -6.467 . 16.798 . -0.744 1.577 -0.290 13 . 18106 3C3 C2 . C2 . . C . . N 0 . . . . yes no . . . . 6.550 . -5.820 . 16.853 . -1.365 0.419 -0.182 14 . 18106 3C3 C6 . C6 . . C . . N 0 . . . . no no . . . . 7.714 . -6.107 . 16.152 . -2.824 0.238 -0.092 15 . 18106 3C3 N13 . N13 . . N . . N 0 . . . . no no . . . . 8.815 . -5.347 . 16.094 . -3.786 1.279 -0.103 16 . 18106 3C3 O15 . O15 . . O . . N 0 . . . . no no . . . . 9.757 . -6.043 . 15.288 . -5.062 0.666 -0.002 17 . 18106 3C3 N11 . N11 . . N . . N 0 . . . . no no . . . . 9.150 . -7.251 . 14.876 . -4.831 -0.731 0.078 18 . 18106 3C3 C9 . C9 . . C . . N 0 . . . . no no . . . . 7.930 . -7.270 . 15.403 . -3.460 -0.943 0.019 19 . 18106 3C3 N17 . N17 . . N . . N 0 . . . . no no . . . . 7.072 . -8.278 . 15.216 . -2.839 -2.186 0.068 20 . 18106 3C3 H161 . H161 . . H . . N 0 . . . . no no . . . . 6.784 . -1.568 . 19.424 . 0.564 -2.068 1.551 21 . 18106 3C3 H162 . H162 . . H . . N 0 . . . . no no . . . . 6.481 . -2.350 . 18.023 . 1.729 -3.220 1.921 22 . 18106 3C3 H10 . H10 . . H . . N 0 . . . . no no . . . . 5.123 . -2.012 . 21.223 . 4.020 -3.087 0.605 23 . 18106 3C3 H12 . H12 . . H . . N 0 . . . . no no . . . . 3.448 . -4.892 . 20.371 . 3.202 0.190 -1.771 24 . 18106 3C3 H181 . H181 . . H . . N 0 . . . . no no . . . . 2.523 . -5.611 . 17.273 . 1.362 3.151 -1.020 25 . 18106 3C3 H182 . H182 . . H . . N 0 . . . . no no . . . . 2.964 . -6.334 . 18.869 . 2.555 1.831 -0.998 26 . 18106 3C3 H191 . H191 . . H . . N 0 . . . . no no . . . . 3.252 . -8.463 . 17.973 . 2.526 1.846 1.482 27 . 18106 3C3 H192 . H192 . . H . . N 0 . . . . no no . . . . 3.523 . -7.833 . 16.291 . 1.333 3.167 1.459 28 . 18106 3C3 H201 . H201 . . H . . N 0 . . . . no no . . . . 1.350 . -8.909 . 16.344 . 3.627 4.046 1.795 29 . 18106 3C3 H202 . H202 . . H . . N 0 . . . . no no . . . . 1.077 . -7.135 . 16.285 . 4.142 3.285 0.270 30 . 18106 3C3 H203 . H203 . . H . . N 0 . . . . no no . . . . 0.885 . -8.022 . 17.835 . 2.949 4.606 0.248 31 . 18106 3C3 H13 . H13 . . H . . N 0 . . . . no no . . . . 8.602 . -4.458 . 15.690 . -3.607 2.230 -0.173 32 . 18106 3C3 H11 . H11 . . H . . N 0 . . . . no no . . . . 9.098 . -7.291 . 13.878 . -5.512 -1.418 0.158 33 . 18106 3C3 H171 . H171 . . H . . N 0 . . . . no no . . . . 7.484 . -9.130 . 15.537 . -1.872 -2.247 0.021 34 . 18106 3C3 H172 . H172 . . H . . N 0 . . . . no no . . . . 6.858 . -8.358 . 14.242 . -3.372 -2.992 0.149 35 . 18106 3C3 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 N16 C8 no N 1 . 18106 3C3 2 . SING N16 H161 no N 2 . 18106 3C3 3 . SING N16 H162 no N 3 . 18106 3C3 4 . SING C8 N10 no N 4 . 18106 3C3 5 . DOUB C8 C4 no N 5 . 18106 3C3 6 . SING N10 O14 no N 6 . 18106 3C3 7 . SING N10 H10 no N 7 . 18106 3C3 8 . SING O14 N12 no N 8 . 18106 3C3 9 . SING N12 C4 no N 9 . 18106 3C3 10 . SING N12 H12 no N 10 . 18106 3C3 11 . SING C4 C1 no N 11 . 18106 3C3 12 . DOUB C1 N3 yes N 12 . 18106 3C3 13 . SING C1 N7 yes N 13 . 18106 3C3 14 . SING N3 C2 yes N 14 . 18106 3C3 15 . SING N7 C18 no N 15 . 18106 3C3 16 . SING N7 N5 yes N 16 . 18106 3C3 17 . SING C18 C19 no N 17 . 18106 3C3 18 . SING C18 H181 no N 18 . 18106 3C3 19 . SING C18 H182 no N 19 . 18106 3C3 20 . SING C19 C20 no N 20 . 18106 3C3 21 . SING C19 H191 no N 21 . 18106 3C3 22 . SING C19 H192 no N 22 . 18106 3C3 23 . SING C20 H201 no N 23 . 18106 3C3 24 . SING C20 H202 no N 24 . 18106 3C3 25 . SING C20 H203 no N 25 . 18106 3C3 26 . DOUB N5 C2 yes N 26 . 18106 3C3 27 . SING C2 C6 no N 27 . 18106 3C3 28 . SING C6 N13 no N 28 . 18106 3C3 29 . DOUB C6 C9 no N 29 . 18106 3C3 30 . SING N13 O15 no N 30 . 18106 3C3 31 . SING N13 H13 no N 31 . 18106 3C3 32 . SING O15 N11 no N 32 . 18106 3C3 33 . SING N11 C9 no N 33 . 18106 3C3 34 . SING N11 H11 no N 34 . 18106 3C3 35 . SING C9 N17 no N 35 . 18106 3C3 36 . SING N17 H171 no N 36 . 18106 3C3 37 . SING N17 H172 no N 37 . 18106 3C3 stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 18106 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 19 15:28:59 2012 ; _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 18106 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 18106 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18106 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 18106 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18106 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 18106 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 18106 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 18106 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 18106 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 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 18106 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 18106 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 18106 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 18106 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 18106 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 18106 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 18106 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 18106 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 18106 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 18106 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 18106 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 18106 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 18106 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 18106 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 18106 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 18106 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 18106 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 18106 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 18106 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 . 18106 SEP 2 . SING N H no N 2 . 18106 SEP 3 . SING N H2 no N 3 . 18106 SEP 4 . SING CA CB no N 4 . 18106 SEP 5 . SING CA C no N 5 . 18106 SEP 6 . SING CA HA no N 6 . 18106 SEP 7 . SING CB OG no N 7 . 18106 SEP 8 . SING CB HB2 no N 8 . 18106 SEP 9 . SING CB HB3 no N 9 . 18106 SEP 10 . SING OG P no N 10 . 18106 SEP 11 . DOUB C O no N 11 . 18106 SEP 12 . SING C OXT no N 12 . 18106 SEP 13 . SING OXT HXT no N 13 . 18106 SEP 14 . DOUB P O1P no N 14 . 18106 SEP 15 . SING P O2P no N 15 . 18106 SEP 16 . SING P O3P no N 16 . 18106 SEP 17 . SING O2P HOP2 no N 17 . 18106 SEP 18 . SING O3P HOP3 no N 18 . 18106 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_S25p-mAb3c3 _Sample.Sf_category sample _Sample.Sf_framecode sample_S25p-mAb3c3 _Sample.Entry_ID 18106 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'MARCKS peptide phosphorylated at serine 25 in the presence of monoclonal antibody 3C3' _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 'MARCKS peptides' 'natural abundance' . . 1 $MARCKS_peptides . . 1.2 . . mM . . . . 18106 1 2 'monoclonal antibody 3C3' 'natural abundance' . . 2 $3C3 . . 360 . . mM . . . . 18106 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18106 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 18106 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 13.7 . mM 18106 1 pH 7.2 . pH 18106 1 pressure 1 . atm 18106 1 temperature 298 . K 18106 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18106 _Sample_condition_list.ID 2 _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' 13.7 . mM 18106 2 pH 7.2 . pH 18106 2 pressure 1 . atm 18106 2 temperature 278 . K 18106 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18106 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18106 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18106 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18106 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18106 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18106 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 18106 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18106 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 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 18106 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 18106 1 2 spectrometer_2 Varian INOVA . 600 . . . 18106 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 18106 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_S25p-mAb3c3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18106 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_S25p-mAb3c3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18106 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_S25p-mAb3c3 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18106 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_S25p-mAb3c3 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18106 1 stop_ save_ save_2D_1H-1H_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-1H_TOCSY _NMR_spec_expt.Entry_ID 18106 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D_1H-1H_TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Water suppression was achieved using WATERGATE pulse sequence. TOCSY spectra were acquired using MLEV-17 for spin lock, using a mixing time of 70 ms and the spectra were collected with 256 data points in F1 and 2048 points in F2 with 32 transients/t1. ; save_ save_2D_1H-1H_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-1H_NOESY _NMR_spec_expt.Entry_ID 18106 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D_1H-1H_NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'For NOESY spectra, an optimal mixing time of 300 ms was used, observed in a range of 150-500 ms.' 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 18106 _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 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 18106 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 18106 _Chem_shift_reference.ID 2 _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 H 1 water protons . . . . ppm 4.96 internal direct 1.0 . . . . . . . . . 18106 2 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_S25p-mAb3c3-25 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode S25p-mAb3c3-25 _Assigned_chem_shift_list.Entry_ID 18106 _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-1H TOCSY' . . . 18106 1 2 '2D 1H-1H NOESY' . . . 18106 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 LYS HA H 1 4.562 . . 1 . . . . 2 K HA . 18106 1 2 . 1 1 2 2 LYS HB2 H 1 1.739 . . 2 . . . . 2 K HB2 . 18106 1 3 . 1 1 2 2 LYS HG2 H 1 1.366 . . 2 . . . . 2 K HG2 . 18106 1 4 . 1 1 2 2 LYS HG3 H 1 1.372 . . 2 . . . . 2 K HG3 . 18106 1 5 . 1 1 2 2 LYS HD2 H 1 1.603 . . 2 . . . . 2 K HD2 . 18106 1 6 . 1 1 2 2 LYS HE2 H 1 2.899 . . 2 . . . . 2 K HE2 . 18106 1 7 . 1 1 3 3 PRO HA H 1 4.360 . . 1 . . . . 3 P HA . 18106 1 8 . 1 1 3 3 PRO HB2 H 1 2.225 . . 2 . . . . 3 P HB2 . 18106 1 9 . 1 1 3 3 PRO HG2 H 1 1.940 . . 2 . . . . 3 P HG2 . 18106 1 10 . 1 1 3 3 PRO HD2 H 1 3.880 . . 2 . . . . 3 P HD2 . 18106 1 11 . 1 1 4 4 GLY H H 1 8.471 . . 1 . . . . 4 G HN . 18106 1 12 . 1 1 4 4 GLY HA2 H 1 3.803 . . 2 . . . . 4 G HA2 . 18106 1 13 . 1 1 4 4 GLY HA3 H 1 3.884 . . 2 . . . . 4 G HA3 . 18106 1 14 . 1 1 5 5 GLU H H 1 8.516 . . 1 . . . . 5 E HN . 18106 1 15 . 1 1 5 5 GLU HA H 1 4.164 . . 1 . . . . 5 E HA . 18106 1 16 . 1 1 5 5 GLU HB2 H 1 1.936 . . 2 . . . . 5 E HB2 . 18106 1 17 . 1 1 5 5 GLU HB3 H 1 1.851 . . 2 . . . . 5 E HB3 . 18106 1 18 . 1 1 5 5 GLU HG2 H 1 2.156 . . 2 . . . . 5 E HG2 . 18106 1 19 . 1 1 6 6 ALA H H 1 8.248 . . 1 . . . . 6 A HN . 18106 1 20 . 1 1 6 6 ALA HA H 1 4.237 . . 1 . . . . 6 A HA . 18106 1 21 . 1 1 6 6 ALA HB1 H 1 1.291 . . 1 . . . . 6 A HB2 . 18106 1 22 . 1 1 6 6 ALA HB2 H 1 1.291 . . 1 . . . . 6 A HB2 . 18106 1 23 . 1 1 6 6 ALA HB3 H 1 1.270 . . 1 . . . . 6 A HB3 . 18106 1 24 . 1 1 7 7 VAL H H 1 7.993 . . 1 . . . . 7 V HN . 18106 1 25 . 1 1 7 7 VAL HA H 1 3.975 . . 1 . . . . 7 V HA . 18106 1 26 . 1 1 7 7 VAL HB H 1 1.944 . . 1 . . . . 7 V HB . 18106 1 27 . 1 1 7 7 VAL HG21 H 1 0.833 . . 2 . . . . 7 V HG21 . 18106 1 28 . 1 1 7 7 VAL HG22 H 1 0.833 . . 2 . . . . 7 V HG22 . 18106 1 29 . 1 1 7 7 VAL HG23 H 1 0.833 . . 2 . . . . 7 V HG23 . 18106 1 30 . 1 1 8 8 ALA H H 1 8.268 . . 1 . . . . 8 A HN . 18106 1 31 . 1 1 8 8 ALA HA H 1 4.215 . . 1 . . . . 8 A HA . 18106 1 32 . 1 1 8 8 ALA HB1 H 1 1.266 . . 1 . . . . 8 A HB2 . 18106 1 33 . 1 1 8 8 ALA HB2 H 1 1.266 . . 1 . . . . 8 A HB2 . 18106 1 34 . 1 1 8 8 ALA HB3 H 1 1.266 . . 1 . . . . 8 A HB3 . 18106 1 35 . 1 1 9 9 ALA H H 1 8.152 . . 1 . . . . 9 A HN . 18106 1 36 . 1 1 9 9 ALA HA H 1 4.237 . . 1 . . . . 9 A HA . 18106 1 37 . 1 1 9 9 ALA HB1 H 1 1.270 . . 1 . . . . 9 A HB2 . 18106 1 38 . 1 1 9 9 ALA HB2 H 1 1.270 . . 1 . . . . 9 A HB2 . 18106 1 39 . 1 1 9 9 ALA HB3 H 1 1.270 . . 1 . . . . 9 A HB3 . 18106 1 40 . 1 1 10 10 SEP H H 1 8.479 . . 1 . . . . 10 S HN . 18106 1 41 . 1 1 10 10 SEP HA H 1 4.698 . . 1 . . . . 10 S HA . 18106 1 42 . 1 1 10 10 SEP HB2 H 1 3.854 . . 2 . . . . 10 S HB2 . 18106 1 43 . 1 1 10 10 SEP HB3 H 1 3.994 . . 2 . . . . 10 S HB3 . 18106 1 44 . 1 1 11 11 PRO HA H 1 4.317 . . 1 . . . . 11 P HA . 18106 1 45 . 1 1 11 11 PRO HB2 H 1 2.232 . . 2 . . . . 11 P HB2 . 18106 1 46 . 1 1 11 11 PRO HB3 H 1 1.976 . . 2 . . . . 11 P HB3 . 18106 1 47 . 1 1 11 11 PRO HG2 H 1 1.928 . . 2 . . . . 11 P HG2 . 18106 1 48 . 1 1 11 11 PRO HG3 H 1 1.845 . . 2 . . . . 11 P HG3 . 18106 1 49 . 1 1 11 11 PRO HD2 H 1 3.778 . . 2 . . . . 11 P HD2 . 18106 1 50 . 1 1 11 11 PRO HD3 H 1 3.565 . . 2 . . . . 11 P HD3 . 18106 1 51 . 1 1 12 12 SER H H 1 8.286 . . 1 . . . . 12 S HN . 18106 1 52 . 1 1 12 12 SER HA H 1 4.656 . . 1 . . . . 12 S HA . 18106 1 53 . 1 1 12 12 SER HB2 H 1 3.874 . . 2 . . . . 12 S HB2 . 18106 1 54 . 1 1 12 12 SER HB3 H 1 3.793 . . 2 . . . . 12 S HB3 . 18106 1 55 . 1 1 13 13 LYS H H 1 8.051 . . 1 . . . . 13 K HN . 18106 1 56 . 1 1 13 13 LYS HA H 1 4.250 . . 1 . . . . 13 K HA . 18106 1 57 . 1 1 13 13 LYS HB3 H 1 1.809 . . 2 . . . . 13 K HB3 . 18106 1 58 . 1 1 13 13 LYS HG2 H 1 1.335 . . 2 . . . . 13 K HG2 . 18106 1 59 . 1 1 13 13 LYS HG3 H 1 1.374 . . 2 . . . . 13 K HG3 . 18106 1 60 . 1 1 13 13 LYS HD2 H 1 1.569 . . 2 . . . . 13 K HD2 . 18106 1 61 . 1 1 13 13 LYS HD3 H 1 1.657 . . 2 . . . . 13 K HD3 . 18106 1 62 . 1 1 13 13 LYS HE2 H 1 2.901 . . 2 . . . . 13 K HE2 . 18106 1 63 . 1 1 13 13 LYS HE3 H 1 3.055 . . 2 . . . . 13 K HE3 . 18106 1 64 . 1 1 14 14 ALA H H 1 7.973 . . 1 . . . . 14 A HN . 18106 1 65 . 1 1 14 14 ALA HA H 1 4.188 . . 1 . . . . 14 A HA . 18106 1 66 . 1 1 14 14 ALA HB1 H 1 1.274 . . 1 . . . . 14 A HB2 . 18106 1 67 . 1 1 14 14 ALA HB2 H 1 1.274 . . 1 . . . . 14 A HB2 . 18106 1 68 . 1 1 14 14 ALA HB3 H 1 1.274 . . 1 . . . . 14 A HB3 . 18106 1 69 . 1 1 15 15 ASN H H 1 8.285 . . 1 . . . . 15 N HN . 18106 1 70 . 1 1 15 15 ASN HA H 1 4.654 . . 1 . . . . 15 N HA . 18106 1 71 . 1 1 15 15 ASN HB2 H 1 2.692 . . 2 . . . . 15 N HB2 . 18106 1 72 . 1 1 15 15 ASN HB3 H 1 2.750 . . 1 . . . . 15 N HB3 . 18106 1 73 . 1 1 15 15 ASN HD21 H 1 7.012 . . 2 . . . . 15 N HD21 . 18106 1 74 . 1 1 15 15 ASN HD22 H 1 7.509 . . 2 . . . . 15 N HD22 . 18106 1 75 . 1 1 16 16 GLY H H 1 8.289 . . 1 . . . . 16 G HN . 18106 1 76 . 1 1 16 16 GLY HA2 H 1 3.763 . . 2 . . . . 16 G HA2 . 18106 1 77 . 1 1 16 16 GLY HA3 H 1 3.822 . . 2 . . . . 16 G HA3 . 18106 1 78 . 1 1 17 17 GLN H H 1 8.124 . . 1 . . . . 17 Q HN . 18106 1 79 . 1 1 17 17 GLN HA H 1 4.238 . . 1 . . . . 17 Q HA . 18106 1 80 . 1 1 17 17 GLN HB2 H 1 2.031 . . 2 . . . . 17 Q HB2 . 18106 1 81 . 1 1 17 17 GLN HB3 H 1 1.874 . . 2 . . . . 17 Q HB3 . 18106 1 82 . 1 1 17 17 GLN HG2 H 1 2.242 . . 2 . . . . 17 Q HG2 . 18106 1 83 . 1 1 18 18 GLU H H 1 7.968 . . 1 . . . . 18 E HN . 18106 1 84 . 1 1 18 18 GLU HA H 1 4.188 . . 1 . . . . 18 E HA . 18106 1 85 . 1 1 18 18 GLU HB2 H 1 1.944 . . 2 . . . . 18 E HB2 . 18106 1 86 . 1 1 18 18 GLU HB3 H 1 1.837 . . 2 . . . . 18 E HB3 . 18106 1 87 . 1 1 18 18 GLU HG2 H 1 2.136 . . 2 . . . . 18 E HG2 . 18106 1 88 . 1 1 18 18 GLU HG3 H 1 2.214 . . 2 . . . . 18 E HG3 . 18106 1 89 . 1 1 19 19 ASN H H 1 8.469 . . 1 . . . . 19 N HN . 18106 1 90 . 1 1 19 19 ASN HA H 1 4.594 . . 1 . . . . 19 N HA . 18106 1 91 . 1 1 19 19 ASN HB2 H 1 2.682 . . 2 . . . . 19 N HB2 . 18106 1 stop_ save_ save_S25p-mAb3Cc3-5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode S25p-mAb3Cc3-5 _Assigned_chem_shift_list.Entry_ID 18106 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 3 '2D 1H-1H TOCSY' . . . 18106 2 4 '2D 1H-1H NOESY' . . . 18106 2 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 LYS H H 1 8.294 . . 1 . . . . 2 K HN . 18106 2 2 . 1 1 2 2 LYS HA H 1 4.610 . . 1 . . . . 2 K HA . 18106 2 3 . 1 1 2 2 LYS HB2 H 1 1.773 . . 2 . . . . 2 K HB2 . 18106 2 4 . 1 1 2 2 LYS HB3 H 1 1.843 . . 2 . . . . 2 K HB3 . 18106 2 5 . 1 1 2 2 LYS HG2 H 1 1.415 . . 2 . . . . 2 K HG2 . 18106 2 6 . 1 1 2 2 LYS HG3 H 1 1.372 . . 2 . . . . 2 K HG3 . 18106 2 7 . 1 1 2 2 LYS HD2 H 1 1.649 . . 2 . . . . 2 K HD2 . 18106 2 8 . 1 1 2 2 LYS HE2 H 1 2.927 . . 2 . . . . 2 K HE2 . 18106 2 9 . 1 1 2 2 LYS HE3 H 1 2.835 . . 2 . . . . 2 K HE3 . 18106 2 10 . 1 1 3 3 PRO HA H 1 4.360 . . 1 . . . . 3 P HA . 18106 2 11 . 1 1 3 3 PRO HB2 H 1 2.275 . . 2 . . . . 3 P HB2 . 18106 2 12 . 1 1 3 3 PRO HB3 H 1 2.249 . . 2 . . . . 3 P HB3 . 18106 2 13 . 1 1 3 3 PRO HG2 H 1 2.002 . . 2 . . . . 3 P HG2 . 18106 2 14 . 1 1 3 3 PRO HG3 H 1 2.031 . . 2 . . . . 3 P HG3 . 18106 2 15 . 1 1 3 3 PRO HD2 H 1 3.937 . . 2 . . . . 3 P HD2 . 18106 2 16 . 1 1 3 3 PRO HD3 H 1 3.606 . . 1 . . . . 3 P HD3 . 18106 2 17 . 1 1 4 4 GLY H H 1 8.719 . . 1 . . . . 4 G HN . 18106 2 18 . 1 1 4 4 GLY HA2 H 1 3.914 . . 2 . . . . 4 G HA2 . 18106 2 19 . 1 1 4 4 GLY HA3 H 1 3.889 . . 2 . . . . 4 G HA3 . 18106 2 20 . 1 1 5 5 GLU H H 1 8.713 . . 1 . . . . 5 E HN . 18106 2 21 . 1 1 5 5 GLU HA H 1 4.207 . . 1 . . . . 5 E HA . 18106 2 22 . 1 1 5 5 GLU HB2 H 1 1.981 . . 2 . . . . 5 E HB2 . 18106 2 23 . 1 1 5 5 GLU HB3 H 1 1.902 . . 1 . . . . 5 E HB3 . 18106 2 24 . 1 1 5 5 GLU HG2 H 1 2.214 . . 2 . . . . 5 E HG2 . 18106 2 25 . 1 1 5 5 GLU HG3 H 1 2.285 . . 2 . . . . 5 E HG3 . 18106 2 26 . 1 1 6 6 ALA H H 1 8.472 . . 9 . . . . 6 A HN . 18106 2 27 . 1 1 6 6 ALA HA H 1 4.230 . . 9 . . . . 6 A HA . 18106 2 28 . 1 1 6 6 ALA HB1 H 1 1.305 . . 1 . . . . 6 A HB2 . 18106 2 29 . 1 1 6 6 ALA HB2 H 1 1.305 . . 1 . . . . 6 A HB2 . 18106 2 30 . 1 1 6 6 ALA HB3 H 1 1.310 . . 1 . . . . 6 A HB3 . 18106 2 31 . 1 1 7 7 VAL H H 1 8.274 . . 1 . . . . 7 V HN . 18106 2 32 . 1 1 7 7 VAL HA H 1 3.993 . . 1 . . . . 7 V HA . 18106 2 33 . 1 1 7 7 VAL HB H 1 1.966 . . 1 . . . . 7 V HB . 18106 2 34 . 1 1 7 7 VAL HG11 H 1 0.877 . . 2 . . . . 7 V HG11 . 18106 2 35 . 1 1 7 7 VAL HG12 H 1 0.877 . . 2 . . . . 7 V HG12 . 18106 2 36 . 1 1 7 7 VAL HG13 H 1 0.877 . . 2 . . . . 7 V HG13 . 18106 2 37 . 1 1 7 7 VAL HG21 H 1 0.893 . . 1 . . . . 7 V HG21 . 18106 2 38 . 1 1 7 7 VAL HG22 H 1 0.899 . . 2 . . . . 7 V HG22 . 18106 2 39 . 1 1 7 7 VAL HG23 H 1 0.899 . . 2 . . . . 7 V HG23 . 18106 2 40 . 1 1 8 8 ALA H H 1 8.524 . . 1 . . . . 8 A HN . 18106 2 41 . 1 1 8 8 ALA HA H 1 4.258 . . 1 . . . . 8 A HA . 18106 2 42 . 1 1 8 8 ALA HB1 H 1 1.308 . . 1 . . . . 8 A HB2 . 18106 2 43 . 1 1 8 8 ALA HB2 H 1 1.308 . . 1 . . . . 8 A HB2 . 18106 2 44 . 1 1 8 8 ALA HB3 H 1 1.310 . . 1 . . . . 8 A HB3 . 18106 2 45 . 1 1 9 9 ALA H H 1 8.415 . . 1 . . . . 9 A HN . 18106 2 46 . 1 1 9 9 ALA HA H 1 4.257 . . 1 . . . . 9 A HA . 18106 2 47 . 1 1 9 9 ALA HB1 H 1 1.303 . . 1 . . . . 9 A HB2 . 18106 2 48 . 1 1 9 9 ALA HB2 H 1 1.303 . . 1 . . . . 9 A HB2 . 18106 2 49 . 1 1 9 9 ALA HB3 H 1 1.310 . . 1 . . . . 9 A HB3 . 18106 2 50 . 1 1 10 10 SEP H H 1 8.749 . . 1 . . . . 10 S HN . 18106 2 51 . 1 1 10 10 SEP HA H 1 4.728 . . 1 . . . . 10 S HA . 18106 2 52 . 1 1 10 10 SEP HB2 H 1 4.045 . . 2 . . . . 10 S HB2 . 18106 2 53 . 1 1 10 10 SEP HB3 H 1 3.899 . . 2 . . . . 10 S HB3 . 18106 2 54 . 1 1 11 11 PRO HA H 1 4.355 . . 1 . . . . 11 P HA . 18106 2 55 . 1 1 11 11 PRO HB2 H 1 2.272 . . 2 . . . . 11 P HB2 . 18106 2 56 . 1 1 11 11 PRO HB3 H 1 2.014 . . 1 . . . . 11 P HB3 . 18106 2 57 . 1 1 11 11 PRO HG2 H 1 1.970 . . 1 . . . . 11 P HG2 . 18106 2 58 . 1 1 11 11 PRO HG3 H 1 1.887 . . 2 . . . . 11 P HG3 . 18106 2 59 . 1 1 11 11 PRO HD2 H 1 3.833 . . 2 . . . . 11 P HD2 . 18106 2 60 . 1 1 11 11 PRO HD3 H 1 3.600 . . 2 . . . . 11 P HD3 . 18106 2 61 . 1 1 12 12 SER H H 1 8.484 . . 1 . . . . 12 S HN . 18106 2 62 . 1 1 12 12 SER HA H 1 4.622 . . 1 . . . . 12 S HA . 18106 2 63 . 1 1 12 12 SER HB2 H 1 3.908 . . 2 . . . . 12 S HB2 . 18106 2 64 . 1 1 12 12 SER HB3 H 1 3.815 . . 2 . . . . 12 S HB3 . 18106 2 65 . 1 1 13 13 LYS H H 1 8.300 . . 1 . . . . 13 K HN . 18106 2 66 . 1 1 13 13 LYS HA H 1 4.257 . . 1 . . . . 13 K HA . 18106 2 67 . 1 1 13 13 LYS HB2 H 1 1.856 . . 2 . . . . 13 K HB2 . 18106 2 68 . 1 1 13 13 LYS HB3 H 1 1.872 . . 2 . . . . 13 K HB3 . 18106 2 69 . 1 1 13 13 LYS HG2 H 1 1.409 . . 2 . . . . 13 K HG2 . 18106 2 70 . 1 1 13 13 LYS HG3 H 1 1.374 . . 2 . . . . 13 K HG3 . 18106 2 71 . 1 1 13 13 LYS HD2 H 1 1.704 . . 2 . . . . 13 K HD2 . 18106 2 72 . 1 1 13 13 LYS HD3 H 1 1.616 . . 2 . . . . 13 K HD3 . 18106 2 73 . 1 1 13 13 LYS HE2 H 1 2.934 . . 2 . . . . 13 K HE2 . 18106 2 74 . 1 1 13 13 LYS HE3 H 1 3.083 . . 2 . . . . 13 K HE3 . 18106 2 75 . 1 1 14 14 ALA H H 1 8.169 . . 1 . . . . 14 A HN . 18106 2 76 . 1 1 14 14 ALA HA H 1 4.254 . . 1 . . . . 14 A HA . 18106 2 77 . 1 1 14 14 ALA HB1 H 1 1.320 . . 1 . . . . 14 A HB2 . 18106 2 78 . 1 1 14 14 ALA HB2 H 1 1.320 . . 1 . . . . 14 A HB2 . 18106 2 79 . 1 1 14 14 ALA HB3 H 1 1.310 . . 1 . . . . 14 A HB3 . 18106 2 80 . 1 1 15 15 ASN H H 1 8.497 . . 1 . . . . 15 N HN . 18106 2 81 . 1 1 15 15 ASN HA H 1 4.645 . . 1 . . . . 15 N HA . 18106 2 82 . 1 1 15 15 ASN HB2 H 1 2.777 . . 2 . . . . 15 N HB2 . 18106 2 83 . 1 1 15 15 ASN HB3 H 1 2.789 . . 2 . . . . 15 N HB3 . 18106 2 84 . 1 1 15 15 ASN HD21 H 1 7.057 . . 2 . . . . 15 N HD21 . 18106 2 85 . 1 1 15 15 ASN HD22 H 1 7.378 . . 2 . . . . 15 N HD22 . 18106 2 86 . 1 1 16 16 GLY H H 1 8.484 . . 1 . . . . 16 G HN . 18106 2 87 . 1 1 16 16 GLY HA2 H 1 3.876 . . 1 . . . . 16 G HA2 . 18106 2 88 . 1 1 16 16 GLY HA3 H 1 3.853 . . 2 . . . . 16 G HA3 . 18106 2 89 . 1 1 17 17 GLN H H 1 8.305 . . 1 . . . . 17 Q HN . 18106 2 90 . 1 1 17 17 GLN HA H 1 4.261 . . 1 . . . . 17 Q HA . 18106 2 91 . 1 1 17 17 GLN HB2 H 1 2.081 . . 2 . . . . 17 Q HB2 . 18106 2 92 . 1 1 17 17 GLN HB3 H 1 1.919 . . 2 . . . . 17 Q HB3 . 18106 2 93 . 1 1 17 17 GLN HG2 H 1 2.292 . . 1 . . . . 17 Q HG2 . 18106 2 94 . 1 1 17 17 GLN HG3 H 1 2.287 . . 2 . . . . 17 Q HG3 . 18106 2 95 . 1 1 17 17 GLN HE21 H 1 6.914 . . 2 . . . . 17 Q HE21 . 18106 2 96 . 1 1 17 17 GLN HE22 H 1 7.677 . . 2 . . . . 17 Q HE22 . 18106 2 97 . 1 1 18 18 GLU H H 1 8.126 . . 1 . . . . 18 E HN . 18106 2 98 . 1 1 18 18 GLU HA H 1 4.238 . . 1 . . . . 18 E HA . 18106 2 99 . 1 1 18 18 GLU HB2 H 1 1.874 . . 2 . . . . 18 E HB2 . 18106 2 100 . 1 1 18 18 GLU HB3 H 1 1.976 . . 2 . . . . 18 E HB3 . 18106 2 101 . 1 1 18 18 GLU HG2 H 1 2.199 . . 2 . . . . 18 E HG2 . 18106 2 102 . 1 1 18 18 GLU HG3 H 1 2.214 . . 2 . . . . 18 E HG3 . 18106 2 103 . 1 1 19 19 ASN H H 1 8.710 . . 1 . . . . 19 N HN . 18106 2 104 . 1 1 19 19 ASN HA H 1 4.651 . . 1 . . . . 19 N HA . 18106 2 105 . 1 1 19 19 ASN HB2 H 1 2.730 . . 2 . . . . 19 N HB2 . 18106 2 106 . 1 1 19 19 ASN HB3 H 1 2.806 . . 2 . . . . 19 N HB3 . 18106 2 107 . 1 1 19 19 ASN HD21 H 1 7.200 . . 2 . . . . 19 N HD21 . 18106 2 108 . 1 1 19 19 ASN HD22 H 1 7.466 . . 2 . . . . 19 N HD22 . 18106 2 109 . 1 1 20 20 GLY H H 1 8.491 . . 1 . . . . 20 G HN . 18106 2 110 . 1 1 20 20 GLY HA2 H 1 4.060 . . 2 . . . . 20 G HA2 . 18106 2 111 . 1 1 20 20 GLY HA3 H 1 4.261 . . 2 . . . . 20 G HA3 . 18106 2 stop_ save_