data_7001 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7001 _Study_list.ID 1 loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . Antibody 7001 1 . b-Catenin 7001 1 . NMR 7001 1 . peptide 7001 1 . STD 7001 1 . structure 7001 1 . TRNOE 7001 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7001 _Entry.Title ; Structure of the Phosphorylation Motif of the oncogenic Protein beta-Catenin Recognized By a Selective Monoclonal Antibody ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-22 _Entry.Accession_date 2006-02-22 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Simon Megy . . . 7001 2 Gildas Bertho . . . 7001 3 Josyane Gharbi-Benarous . . . 7001 4 Francoise Baleux . . . 7001 5 Richard Benarous . . . 7001 6 Jean-Pierre Girault . . . 7001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 171 7001 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 . . 2006-10-19 2006-02-22 original author . 7001 stop_ save_ ############### # Citations # ############### save_Publi_1 _Citation.Sf_category citations _Citation.Sf_framecode Publi_1 _Citation.Entry_ID 7001 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16996060 _Citation.Full_citation . _Citation.Title ; STD and TRNOESY NMR Studies for the Epitope Mapping of the Phosphorylation Motif of the oncogenic Protein beta-Catenin Recognized By a Selective Monoclonal Antibody ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 580 _Citation.Journal_issue 22 _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 5411 _Citation.Page_last 5422 _Citation.Year 2006 _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 Simon Megy . . . 7001 1 2 Gildas Bertho . . . 7001 1 3 Josyane Gharbi-Benarous . . . 7001 1 4 Francoise Baleux . . . 7001 1 5 Richard Benarous . . . 7001 1 6 Jean-Pierre Girault . . . 7001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7001 _Assembly.ID 1 _Assembly.Name 'P-beta-Cat 19-44' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'P-beta-Cat 19-44' 1 $P-beta-Cat_19-44 . . yes native yes yes . . . 7001 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2G57 . . . . . . 7001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_P-beta-Cat_19-44 _Entity.Sf_category entity _Entity.Sf_framecode P-beta-Cat_19-44 _Entity.Entry_ID 7001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'P-beta-Cat peptide' _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 ; XKAAVSHWQQQSYLDXGIHX GATTTAPX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Two phosphorylated serines (SEP) are present in the sequence at positions 15 and 19: DpSIHpS ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2014-05-12 loop_ _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 no PDB 1P22 . "Structure Of A Beta-Trcp1-Skp1-Beta-Catenin Complex: Destruction Motif Binding And Lysine Specificity On The Scfbeta-Trcp1 Ubiq" . . . . . 92.31 26 100.00 100.00 2.54e-05 . . . . 7001 1 no PDB 2G57 . "Structure Of The Phosphorylation Motif Of The Oncogenic Protein Beta-Catenin Recognized By A Selective Monoclonal Antibody" . . . . . 92.31 28 100.00 100.00 2.56e-05 . . . . 7001 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 18 ACE . 7001 1 2 19 LYS . 7001 1 3 20 ALA . 7001 1 4 21 ALA . 7001 1 5 22 VAL . 7001 1 6 23 SER . 7001 1 7 24 HIS . 7001 1 8 25 TRP . 7001 1 9 26 GLN . 7001 1 10 27 GLN . 7001 1 11 28 GLN . 7001 1 12 29 SER . 7001 1 13 30 TYR . 7001 1 14 31 LEU . 7001 1 15 32 ASP . 7001 1 16 33 SEP . 7001 1 17 34 GLY . 7001 1 18 35 ILE . 7001 1 19 36 HIS . 7001 1 20 37 SEP . 7001 1 21 38 GLY . 7001 1 22 39 ALA . 7001 1 23 40 THR . 7001 1 24 41 THR . 7001 1 25 42 THR . 7001 1 26 43 ALA . 7001 1 27 44 PRO . 7001 1 28 45 NH2 . 7001 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 . ACE 1 1 7001 1 . LYS 2 2 7001 1 . ALA 3 3 7001 1 . ALA 4 4 7001 1 . VAL 5 5 7001 1 . SER 6 6 7001 1 . HIS 7 7 7001 1 . TRP 8 8 7001 1 . GLN 9 9 7001 1 . GLN 10 10 7001 1 . GLN 11 11 7001 1 . SER 12 12 7001 1 . TYR 13 13 7001 1 . LEU 14 14 7001 1 . ASP 15 15 7001 1 . SEP 16 16 7001 1 . GLY 17 17 7001 1 . ILE 18 18 7001 1 . HIS 19 19 7001 1 . SEP 20 20 7001 1 . GLY 21 21 7001 1 . ALA 22 22 7001 1 . THR 23 23 7001 1 . THR 24 24 7001 1 . THR 25 25 7001 1 . ALA 26 26 7001 1 . PRO 27 27 7001 1 . NH2 28 28 7001 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 7001 _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 $P-beta-Cat_19-44 . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7001 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 7001 _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 $P-beta-Cat_19-44 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7001 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 7001 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _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 no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 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 Tue Aug 30 12:06:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 7001 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 7001 ACE CC=O SMILES_CANONICAL CACTVS 3.341 7001 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 7001 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 7001 ACE O=CC SMILES ACDLabs 10.04 7001 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 7001 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7001 ACE 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 C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 7001 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 7001 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 7001 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 7001 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 7001 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 7001 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 7001 ACE 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 . DOUB C O no N 1 . 7001 ACE 2 . SING C CH3 no N 2 . 7001 ACE 3 . SING C H no N 3 . 7001 ACE 4 . SING CH3 H1 no N 4 . 7001 ACE 5 . SING CH3 H2 no N 5 . 7001 ACE 6 . SING CH3 H3 no N 6 . 7001 ACE stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 7001 _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 Tue Aug 30 12:10:03 2011 ; _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 7001 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 7001 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 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 7001 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7001 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 7001 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 7001 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 7001 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 7001 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 . 7001 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 7001 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 7001 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 7001 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 7001 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 7001 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 7001 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 7001 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 7001 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 7001 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 7001 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 7001 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 7001 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 7001 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 7001 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 7001 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 7001 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 7001 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 7001 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 . 7001 SEP 2 . SING N H no N 2 . 7001 SEP 3 . SING N H2 no N 3 . 7001 SEP 4 . SING CA CB no N 4 . 7001 SEP 5 . SING CA C no N 5 . 7001 SEP 6 . SING CA HA no N 6 . 7001 SEP 7 . SING CB OG no N 7 . 7001 SEP 8 . SING CB HB2 no N 8 . 7001 SEP 9 . SING CB HB3 no N 9 . 7001 SEP 10 . SING OG P no N 10 . 7001 SEP 11 . DOUB C O no N 11 . 7001 SEP 12 . SING C OXT no N 12 . 7001 SEP 13 . SING OXT HXT no N 13 . 7001 SEP 14 . DOUB P O1P no N 14 . 7001 SEP 15 . SING P O2P no N 15 . 7001 SEP 16 . SING P O3P no N 16 . 7001 SEP 17 . SING O2P HOP2 no N 17 . 7001 SEP 18 . SING O3P HOP3 no N 18 . 7001 SEP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7001 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Tue Aug 30 12:16:40 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 7001 NH2 N SMILES ACDLabs 10.04 7001 NH2 [NH2] SMILES CACTVS 3.341 7001 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7001 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7001 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7001 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7001 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7001 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7001 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7001 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7001 NH2 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 HN1 no N 1 . 7001 NH2 2 . SING N HN2 no N 2 . 7001 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7001 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'P-beta-Cat peptide' 'not labeled' . . 1 $P-beta-Cat_19-44 . protein 2 . . mM 0.1 . . . 7001 1 2 'Phosphate buffer' . . . . . . buffer . . . mM . . . . 7001 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7001 _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 7.2 . pH 7001 1 temperature 278 . K 7001 1 stop_ save_ ############################ # Computer software used # ############################ save_X-WIN_NMR _Software.Sf_category software _Software.Sf_framecode X-WIN_NMR _Software.Entry_ID 7001 _Software.ID 1 _Software.Name X-WIN-NMR _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Biospin Bruker' ; 34, rue de l'industrie BP 10002 67166 Wissembourg Cedex Tel. +33 (0)3 88 73 68 00 Fax +33 (0)3 88 73 68 79 ; bruker@bruker.fr 7001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7001 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_500 _NMR_spectrometer.Entry_ID 7001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mm TXI 1H/13C/15N probe with Z-Gradient field' _NMR_spectrometer.Manufacturer 'Biospin Bruker' _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7001 _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 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Avance_500 . . . . . . . . . . . . . . . . 7001 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7001 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $Publi_1 . . 1 $Publi_1 7001 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7001 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7001 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1 2 . 1 1 1 1 ACE H2 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1 3 . 1 1 1 1 ACE H3 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1 4 . 1 1 2 2 LYS H H 1 8.416 0.01 1 . . . . . 19 LYS H . 7001 1 5 . 1 1 2 2 LYS HA H 1 4.249 0.01 1 . . . . . 19 LYS HA . 7001 1 6 . 1 1 2 2 LYS HB2 H 1 1.808 0.01 2 . . . . . 19 LYS QB . 7001 1 7 . 1 1 2 2 LYS HB3 H 1 1.808 0.01 2 . . . . . 19 LYS QB . 7001 1 8 . 1 1 2 2 LYS HG2 H 1 1.458 0.01 2 . . . . . 19 LYS QG . 7001 1 9 . 1 1 2 2 LYS HG3 H 1 1.458 0.01 2 . . . . . 19 LYS QG . 7001 1 10 . 1 1 2 2 LYS HD2 H 1 1.707 0.01 2 . . . . . 19 LYS QD . 7001 1 11 . 1 1 2 2 LYS HD3 H 1 1.707 0.01 2 . . . . . 19 LYS QD . 7001 1 12 . 1 1 2 2 LYS HE2 H 1 3.000 0.01 2 . . . . . 19 LYS HE# . 7001 1 13 . 1 1 2 2 LYS HE3 H 1 3.000 0.01 2 . . . . . 19 LYS HE# . 7001 1 14 . 1 1 3 3 ALA H H 1 8.522 0.01 1 . . . . . 20 ALA H . 7001 1 15 . 1 1 3 3 ALA HA H 1 4.287 0.01 1 . . . . . 20 ALA HA . 7001 1 16 . 1 1 3 3 ALA HB1 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1 17 . 1 1 3 3 ALA HB2 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1 18 . 1 1 3 3 ALA HB3 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1 19 . 1 1 4 4 ALA H H 1 8.459 0.01 1 . . . . . 21 ALA H . 7001 1 20 . 1 1 4 4 ALA HA H 1 4.315 0.01 1 . . . . . 21 ALA HA . 7001 1 21 . 1 1 4 4 ALA HB1 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1 22 . 1 1 4 4 ALA HB2 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1 23 . 1 1 4 4 ALA HB3 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1 24 . 1 1 5 5 VAL H H 1 8.268 0.01 1 . . . . . 22 VAL H . 7001 1 25 . 1 1 5 5 VAL HA H 1 4.122 0.01 1 . . . . . 22 VAL HA . 7001 1 26 . 1 1 5 5 VAL HB H 1 2.049 0.01 1 . . . . . 22 VAL HB . 7001 1 27 . 1 1 5 5 VAL HG11 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1 28 . 1 1 5 5 VAL HG12 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1 29 . 1 1 5 5 VAL HG13 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1 30 . 1 1 5 5 VAL HG21 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1 31 . 1 1 5 5 VAL HG22 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1 32 . 1 1 5 5 VAL HG23 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1 33 . 1 1 6 6 SER H H 1 8.521 0.01 1 . . . . . 23 SER H . 7001 1 34 . 1 1 6 6 SER HA H 1 4.422 0.01 1 . . . . . 23 SER HA . 7001 1 35 . 1 1 6 6 SER HB2 H 1 3.795 0.01 2 . . . . . 23 SER HB1 . 7001 1 36 . 1 1 6 6 SER HB3 H 1 3.737 0.01 2 . . . . . 23 SER HB2 . 7001 1 37 . 1 1 7 7 HIS H H 1 8.582 0.01 1 . . . . . 24 HIS H . 7001 1 38 . 1 1 7 7 HIS HA H 1 4.626 0.01 1 . . . . . 24 HIS HA . 7001 1 39 . 1 1 7 7 HIS HB2 H 1 3.088 0.01 2 . . . . . 24 HIS HB# . 7001 1 40 . 1 1 7 7 HIS HB3 H 1 3.088 0.01 2 . . . . . 24 HIS HB# . 7001 1 41 . 1 1 7 7 HIS HD2 H 1 7.096 0.01 1 . . . . . 24 HIS HD2 . 7001 1 42 . 1 1 7 7 HIS HE1 H 1 8.155 0.01 1 . . . . . 24 HIS HE1 . 7001 1 43 . 1 1 8 8 TRP H H 1 8.151 0.01 1 . . . . . 25 TRP H . 7001 1 44 . 1 1 8 8 TRP HA H 1 4.567 0.01 1 . . . . . 25 TRP HA . 7001 1 45 . 1 1 8 8 TRP HB2 H 1 3.254 0.01 2 . . . . . 25 TRP HB# . 7001 1 46 . 1 1 8 8 TRP HB3 H 1 3.254 0.01 2 . . . . . 25 TRP HB# . 7001 1 47 . 1 1 8 8 TRP HD1 H 1 7.242 0.01 1 . . . . . 25 TRP HD1 . 7001 1 48 . 1 1 8 8 TRP HE1 H 1 10.243 0.01 1 . . . . . 25 TRP HE1 . 7001 1 49 . 1 1 8 8 TRP HE3 H 1 7.543 0.01 1 . . . . . 25 TRP HE3 . 7001 1 50 . 1 1 8 8 TRP HZ2 H 1 7.488 0.01 1 . . . . . 25 TRP HZ2 . 7001 1 51 . 1 1 8 8 TRP HZ3 H 1 7.151 0.01 1 . . . . . 25 TRP HZ3 . 7001 1 52 . 1 1 8 8 TRP HH2 H 1 7.251 0.01 1 . . . . . 25 TRP HH2 . 7001 1 53 . 1 1 9 9 GLN H H 1 8.141 0.01 1 . . . . . 26 GLN H . 7001 1 54 . 1 1 9 9 GLN HA H 1 4.111 0.01 1 . . . . . 26 GLN HA . 7001 1 55 . 1 1 9 9 GLN HB2 H 1 1.956 0.01 2 . . . . . 26 GLN HB1 . 7001 1 56 . 1 1 9 9 GLN HB3 H 1 1.787 0.01 2 . . . . . 26 GLN HB2 . 7001 1 57 . 1 1 9 9 GLN HG2 H 1 2.106 0.01 2 . . . . . 26 GLN HG# . 7001 1 58 . 1 1 9 9 GLN HG3 H 1 2.106 0.01 2 . . . . . 26 GLN HG# . 7001 1 59 . 1 1 9 9 GLN HE21 H 1 7.512 0.01 1 . . . . . 26 GLN HE21 . 7001 1 60 . 1 1 9 9 GLN HE22 H 1 6.933 0.01 1 . . . . . 26 GLN HE22 . 7001 1 61 . 1 1 10 10 GLN H H 1 8.259 0.01 1 . . . . . 27 GLN H . 7001 1 62 . 1 1 10 10 GLN HA H 1 4.123 0.01 1 . . . . . 27 GLN HA . 7001 1 63 . 1 1 10 10 GLN HB2 H 1 2.048 0.01 2 . . . . . 27 GLN HB1 . 7001 1 64 . 1 1 10 10 GLN HB3 H 1 1.986 0.01 2 . . . . . 27 GLN HB2 . 7001 1 65 . 1 1 10 10 GLN HG2 H 1 2.346 0.01 2 . . . . . 27 GLN HG# . 7001 1 66 . 1 1 10 10 GLN HG3 H 1 2.346 0.01 2 . . . . . 27 GLN HG# . 7001 1 67 . 1 1 10 10 GLN HE21 H 1 7.659 0.01 2 . . . . . 27 GLN HE21 . 7001 1 68 . 1 1 10 10 GLN HE22 H 1 7.012 0.01 2 . . . . . 27 GLN HE22 . 7001 1 69 . 1 1 11 11 GLN H H 1 8.526 0.01 1 . . . . . 28 GLN H . 7001 1 70 . 1 1 11 11 GLN HA H 1 4.286 0.01 1 . . . . . 28 GLN HA . 7001 1 71 . 1 1 11 11 GLN HB2 H 1 2.013 0.01 2 . . . . . 28 GLN HB1 . 7001 1 72 . 1 1 11 11 GLN HB3 H 1 1.963 0.01 2 . . . . . 28 GLN HB2 . 7001 1 73 . 1 1 11 11 GLN HG2 H 1 2.310 0.01 2 . . . . . 28 GLN HG# . 7001 1 74 . 1 1 11 11 GLN HG3 H 1 2.310 0.01 2 . . . . . 28 GLN HG# . 7001 1 75 . 1 1 11 11 GLN HE21 H 1 7.603 0.01 2 . . . . . 28 GLN HE21 . 7001 1 76 . 1 1 11 11 GLN HE22 H 1 6.960 0.01 2 . . . . . 28 GLN HE22 . 7001 1 77 . 1 1 12 12 SER H H 1 8.435 0.01 1 . . . . . 29 SER H . 7001 1 78 . 1 1 12 12 SER HA H 1 4.418 0.01 1 . . . . . 29 SER HA . 7001 1 79 . 1 1 12 12 SER HB2 H 1 3.803 0.01 2 . . . . . 29 SER HB# . 7001 1 80 . 1 1 12 12 SER HB3 H 1 3.803 0.01 2 . . . . . 29 SER HB# . 7001 1 81 . 1 1 13 13 TYR H H 1 8.300 0.01 1 . . . . . 30 TYR H . 7001 1 82 . 1 1 13 13 TYR HA H 1 4.566 0.01 1 . . . . . 30 TYR HA . 7001 1 83 . 1 1 13 13 TYR HB2 H 1 2.959 0.01 2 . . . . . 30 TYR HB1 . 7001 1 84 . 1 1 13 13 TYR HB3 H 1 3.042 0.01 2 . . . . . 30 TYR HB2 . 7001 1 85 . 1 1 13 13 TYR HD1 H 1 7.085 0.01 3 . . . . . 30 TYR HD# . 7001 1 86 . 1 1 13 13 TYR HD2 H 1 7.085 0.01 3 . . . . . 30 TYR HD# . 7001 1 87 . 1 1 13 13 TYR HE1 H 1 6.805 0.01 3 . . . . . 30 TYR HE# . 7001 1 88 . 1 1 13 13 TYR HE2 H 1 6.805 0.01 3 . . . . . 30 TYR HE# . 7001 1 89 . 1 1 14 14 LEU H H 1 8.207 0.01 1 . . . . . 31 LEU H . 7001 1 90 . 1 1 14 14 LEU HA H 1 4.324 0.01 1 . . . . . 31 LEU HA . 7001 1 91 . 1 1 14 14 LEU HB2 H 1 1.547 0.01 2 . . . . . 31 LEU HB# . 7001 1 92 . 1 1 14 14 LEU HB3 H 1 1.547 0.01 2 . . . . . 31 LEU HB# . 7001 1 93 . 1 1 14 14 LEU HG H 1 1.454 0.01 1 . . . . . 31 LEU HG . 7001 1 94 . 1 1 14 14 LEU HD11 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1 95 . 1 1 14 14 LEU HD12 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1 96 . 1 1 14 14 LEU HD13 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1 97 . 1 1 14 14 LEU HD21 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1 98 . 1 1 14 14 LEU HD22 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1 99 . 1 1 14 14 LEU HD23 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1 100 . 1 1 15 15 ASP H H 1 8.219 0.01 1 . . . . . 32 ASP H . 7001 1 101 . 1 1 15 15 ASP HA H 1 4.613 0.01 1 . . . . . 32 ASP HA . 7001 1 102 . 1 1 15 15 ASP HB2 H 1 2.749 0.01 2 . . . . . 32 ASP HB . 7001 1 103 . 1 1 15 15 ASP HB3 H 1 2.749 0.01 2 . . . . . 32 ASP HB . 7001 1 104 . 1 1 16 16 SEP H H 1 9.260 0.01 1 . . . . . 33 SEP H . 7001 1 105 . 1 1 16 16 SEP HA H 1 4.450 0.01 1 . . . . . 33 SEP HA . 7001 1 106 . 1 1 16 16 SEP HB2 H 1 4.181 0.01 2 . . . . . 33 SEP HB1 . 7001 1 107 . 1 1 16 16 SEP HB3 H 1 4.119 0.01 2 . . . . . 33 SEP HB2 . 7001 1 108 . 1 1 17 17 GLY H H 1 8.633 0.01 1 . . . . . 34 GLY H . 7001 1 109 . 1 1 17 17 GLY HA2 H 1 3.930 0.01 2 . . . . . 34 GLY HA# . 7001 1 110 . 1 1 17 17 GLY HA3 H 1 3.930 0.01 2 . . . . . 34 GLY HA# . 7001 1 111 . 1 1 18 18 ILE H H 1 8.068 0.01 1 . . . . . 35 ILE H . 7001 1 112 . 1 1 18 18 ILE HA H 1 4.044 0.01 1 . . . . . 35 ILE HA . 7001 1 113 . 1 1 18 18 ILE HB H 1 1.800 0.01 1 . . . . . 35 ILE HB . 7001 1 114 . 1 1 18 18 ILE HG12 H 1 1.438 0.01 2 . . . . . 35 ILE HG11 . 7001 1 115 . 1 1 18 18 ILE HG13 H 1 1.188 0.01 2 . . . . . 35 ILE HG12 . 7001 1 116 . 1 1 18 18 ILE HG21 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1 117 . 1 1 18 18 ILE HG22 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1 118 . 1 1 18 18 ILE HG23 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1 119 . 1 1 18 18 ILE HD11 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1 120 . 1 1 18 18 ILE HD12 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1 121 . 1 1 18 18 ILE HD13 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1 122 . 1 1 19 19 HIS H H 1 8.794 0.01 1 . . . . . 36 HIS H . 7001 1 123 . 1 1 19 19 HIS HA H 1 4.813 0.01 1 . . . . . 36 HIS HA . 7001 1 124 . 1 1 19 19 HIS HB2 H 1 3.160 0.01 2 . . . . . 36 HIS HB1 . 7001 1 125 . 1 1 19 19 HIS HB3 H 1 3.316 0.01 2 . . . . . 36 HIS HB2 . 7001 1 126 . 1 1 19 19 HIS HD2 H 1 7.228 0.01 1 . . . . . 36 HIS HD2 . 7001 1 127 . 1 1 19 19 HIS HE1 H 1 8.800 0.01 1 . . . . . 36 HIS HE1 . 7001 1 128 . 1 1 20 20 SEP H H 1 9.397 0.01 1 . . . . . 37 SEP H . 7001 1 129 . 1 1 20 20 SEP HA H 1 4.464 0.01 1 . . . . . 37 SEP HA . 7001 1 130 . 1 1 20 20 SEP HB2 H 1 4.103 0.01 2 . . . . . 37 SEP HB# . 7001 1 131 . 1 1 20 20 SEP HB3 H 1 4.103 0.01 2 . . . . . 37 SEP HB# . 7001 1 132 . 1 1 21 21 GLY H H 1 8.772 0.01 1 . . . . . 38 GLY H . 7001 1 133 . 1 1 21 21 GLY HA2 H 1 4.018 0.01 2 . . . . . 38 GLY HA# . 7001 1 134 . 1 1 21 21 GLY HA3 H 1 4.018 0.01 2 . . . . . 38 GLY HA# . 7001 1 135 . 1 1 22 22 ALA H H 1 8.289 0.01 1 . . . . . 39 ALA H . 7001 1 136 . 1 1 22 22 ALA HA H 1 4.417 0.01 1 . . . . . 39 ALA HA . 7001 1 137 . 1 1 22 22 ALA HB1 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1 138 . 1 1 22 22 ALA HB2 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1 139 . 1 1 22 22 ALA HB3 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1 140 . 1 1 23 23 THR H H 1 8.454 0.01 1 . . . . . 40 THR H . 7001 1 141 . 1 1 23 23 THR HA H 1 4.451 0.01 1 . . . . . 40 THR HA . 7001 1 142 . 1 1 23 23 THR HB H 1 4.269 0.01 1 . . . . . 40 THR HB . 7001 1 143 . 1 1 23 23 THR HG21 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1 144 . 1 1 23 23 THR HG22 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1 145 . 1 1 23 23 THR HG23 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1 146 . 1 1 24 24 THR H H 1 8.389 0.01 1 . . . . . 41 THR H . 7001 1 147 . 1 1 24 24 THR HA H 1 4.462 0.01 1 . . . . . 41 THR HA . 7001 1 148 . 1 1 24 24 THR HB H 1 4.262 0.01 1 . . . . . 41 THR HB . 7001 1 149 . 1 1 24 24 THR HG21 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1 150 . 1 1 24 24 THR HG22 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1 151 . 1 1 24 24 THR HG23 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1 152 . 1 1 25 25 THR H H 1 8.357 0.01 1 . . . . . 42 THR H . 7001 1 153 . 1 1 25 25 THR HA H 1 4.329 0.01 1 . . . . . 42 THR HA . 7001 1 154 . 1 1 25 25 THR HB H 1 4.174 0.01 1 . . . . . 42 THR HB . 7001 1 155 . 1 1 25 25 THR HG21 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1 156 . 1 1 25 25 THR HG22 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1 157 . 1 1 25 25 THR HG23 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1 158 . 1 1 26 26 ALA H H 1 8.568 0.01 1 . . . . . 43 ALA H . 7001 1 159 . 1 1 26 26 ALA HA H 1 4.608 0.01 1 . . . . . 43 ALA HA . 7001 1 160 . 1 1 26 26 ALA HB1 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1 161 . 1 1 26 26 ALA HB2 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1 162 . 1 1 26 26 ALA HB3 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1 163 . 1 1 27 27 PRO HA H 1 4.385 0.01 1 . . . . . 44 PRO HA . 7001 1 164 . 1 1 27 27 PRO HB2 H 1 2.324 0.01 2 . . . . . 44 PRO HB1 . 7001 1 165 . 1 1 27 27 PRO HB3 H 1 1.960 0.01 2 . . . . . 44 PRO HB2 . 7001 1 166 . 1 1 27 27 PRO HG2 H 1 2.065 0.01 2 . . . . . 44 PRO HG1 . 7001 1 167 . 1 1 27 27 PRO HG3 H 1 2.031 0.01 2 . . . . . 44 PRO HG2 . 7001 1 168 . 1 1 27 27 PRO HD2 H 1 3.821 0.01 2 . . . . . 44 PRO HD1 . 7001 1 169 . 1 1 27 27 PRO HD3 H 1 3.680 0.01 2 . . . . . 44 PRO HD2 . 7001 1 170 . 1 1 28 28 NH2 HN1 H 1 7.791 0.01 2 . . . . . 44 PRO H1 . 7001 1 171 . 1 1 28 28 NH2 HN2 H 1 7.147 0.01 2 . . . . . 44 PRO H2 . 7001 1 stop_ save_