data_35005 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35005 _Entry.Title ; PIN1 WW Domain Binding Mode with SPY-tide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-25 _Entry.Accession_date 2025-06-25 _Entry.Last_release_date 2025-08-22 _Entry.Original_release_date 2025-08-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Jiang M. . . . 35005 2 M. Sun M. . . . 35005 3 H. Mott H. . . . 35005 4 P. Creixell P. . . . 35005 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Epistatic . 35005 PIN1 . 35005 'PROTEIN BINDING' . 35005 Phosphoserine . 35005 'WW Domain' . 35005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 35005 '15N chemical shifts' 29 35005 '1H chemical shifts' 290 35005 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 . . 2026-09-01 . original BMRB . 35005 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9RPU 'BMRB Entry Tracking System' 35005 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35005 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identifying molecular determinants of epistasis and engineering protein superbinders with combinatorial deep mutational scanning libraries ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Jiang M. . . . 35005 1 2 M. Sun M. . . . 35005 1 3 C. Nuo C. . . . 35005 1 4 M. Ord M. . . . 35005 1 5 T. Augustin T. L. . . 35005 1 6 A. Li A. . . . 35005 1 7 N. Shah N. H. . . 35005 1 8 J. Rinehart J. . . . 35005 1 9 H. Mott H. . . . 35005 1 10 P. Creixell P. . . . 35005 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35005 _Assembly.ID 1 _Assembly.Name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (E.C.5.2.1.8), SPY-tide SPYpSPFPE' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 35005 1 2 unit_2 2 $entity_2 B B yes . . . . . . 35005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35005 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EKLPPGWEKRMSRSSGRVYY FNHITNASQWERPSGNS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 5.2.1.8 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4360.806 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PPIase Pin1' common 35005 1 'Peptidyl-prolyl cis-trans isomerase Pin1' common 35005 1 'Rotamase Pin1' common 35005 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 5 GLU . 35005 1 2 6 LYS . 35005 1 3 7 LEU . 35005 1 4 8 PRO . 35005 1 5 9 PRO . 35005 1 6 10 GLY . 35005 1 7 11 TRP . 35005 1 8 12 GLU . 35005 1 9 13 LYS . 35005 1 10 14 ARG . 35005 1 11 15 MET . 35005 1 12 16 SER . 35005 1 13 17 ARG . 35005 1 14 18 SER . 35005 1 15 19 SER . 35005 1 16 20 GLY . 35005 1 17 21 ARG . 35005 1 18 22 VAL . 35005 1 19 23 TYR . 35005 1 20 24 TYR . 35005 1 21 25 PHE . 35005 1 22 26 ASN . 35005 1 23 27 HIS . 35005 1 24 28 ILE . 35005 1 25 29 THR . 35005 1 26 30 ASN . 35005 1 27 31 ALA . 35005 1 28 32 SER . 35005 1 29 33 GLN . 35005 1 30 34 TRP . 35005 1 31 35 GLU . 35005 1 32 36 ARG . 35005 1 33 37 PRO . 35005 1 34 38 SER . 35005 1 35 39 GLY . 35005 1 36 40 ASN . 35005 1 37 41 SER . 35005 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 35005 1 . LYS 2 2 35005 1 . LEU 3 3 35005 1 . PRO 4 4 35005 1 . PRO 5 5 35005 1 . GLY 6 6 35005 1 . TRP 7 7 35005 1 . GLU 8 8 35005 1 . LYS 9 9 35005 1 . ARG 10 10 35005 1 . MET 11 11 35005 1 . SER 12 12 35005 1 . ARG 13 13 35005 1 . SER 14 14 35005 1 . SER 15 15 35005 1 . GLY 16 16 35005 1 . ARG 17 17 35005 1 . VAL 18 18 35005 1 . TYR 19 19 35005 1 . TYR 20 20 35005 1 . PHE 21 21 35005 1 . ASN 22 22 35005 1 . HIS 23 23 35005 1 . ILE 24 24 35005 1 . THR 25 25 35005 1 . ASN 26 26 35005 1 . ALA 27 27 35005 1 . SER 28 28 35005 1 . GLN 29 29 35005 1 . TRP 30 30 35005 1 . GLU 31 31 35005 1 . ARG 32 32 35005 1 . PRO 33 33 35005 1 . SER 34 34 35005 1 . GLY 35 35 35005 1 . ASN 36 36 35005 1 . SER 37 37 35005 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 35005 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGSPYXPFPEGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1141.105 _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 80 ACE . 35005 2 2 81 GLY . 35005 2 3 82 SER . 35005 2 4 83 PRO . 35005 2 5 84 TYR . 35005 2 6 85 SEP . 35005 2 7 86 PRO . 35005 2 8 87 PHE . 35005 2 9 88 PRO . 35005 2 10 89 GLU . 35005 2 11 90 GLY . 35005 2 12 91 NH2 . 35005 2 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 35005 2 . GLY 2 2 35005 2 . SER 3 3 35005 2 . PRO 4 4 35005 2 . TYR 5 5 35005 2 . SEP 6 6 35005 2 . PRO 7 7 35005 2 . PHE 8 8 35005 2 . PRO 9 9 35005 2 . GLU 10 10 35005 2 . GLY 11 11 35005 2 . NH2 12 12 35005 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 35005 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PIN1 . 35005 1 2 2 $entity_2 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 35005 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 35005 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 35005 1 2 2 $entity_2 . 'recombinant technology' 'synthetic construct' . . 32630 synthetic construct . . . . . . . . . . 35005 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 35005 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _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 . _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 35005 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 35005 ACE CC=O SMILES_CANONICAL CACTVS 3.341 35005 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35005 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 35005 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 35005 ACE O=CC SMILES ACDLabs 10.04 35005 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 35005 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35005 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 C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 35005 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 35005 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 35005 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 35005 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 35005 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 35005 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 35005 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 N N 1 . 35005 ACE 2 . SING C CH3 N N 2 . 35005 ACE 3 . SING C H N N 3 . 35005 ACE 4 . SING CH3 H1 N N 4 . 35005 ACE 5 . SING CH3 H2 N N 5 . 35005 ACE 6 . SING CH3 H3 N N 6 . 35005 ACE stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 35005 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 35005 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 35005 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35005 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 35005 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 35005 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 35005 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 35005 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 35005 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 35005 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 35005 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 35005 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 35005 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 35005 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 35005 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 35005 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 35005 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 35005 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 35005 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 35005 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 35005 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 35005 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 35005 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 35005 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 35005 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 35005 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 35005 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 35005 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 35005 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 N N 1 . 35005 SEP 2 . SING N H N N 2 . 35005 SEP 3 . SING N H2 N N 3 . 35005 SEP 4 . SING CA CB N N 4 . 35005 SEP 5 . SING CA C N N 5 . 35005 SEP 6 . SING CA HA N N 6 . 35005 SEP 7 . SING CB OG N N 7 . 35005 SEP 8 . SING CB HB2 N N 8 . 35005 SEP 9 . SING CB HB3 N N 9 . 35005 SEP 10 . SING OG P N N 10 . 35005 SEP 11 . DOUB C O N N 11 . 35005 SEP 12 . SING C OXT N N 12 . 35005 SEP 13 . SING OXT HXT N N 13 . 35005 SEP 14 . DOUB P O1P N N 14 . 35005 SEP 15 . SING P O2P N N 15 . 35005 SEP 16 . SING P O3P N N 16 . 35005 SEP 17 . SING O2P HOP2 N N 17 . 35005 SEP 18 . SING O3P HOP3 N N 18 . 35005 SEP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 35005 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 'OpenEye OEToolkits' _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 . _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 35005 NH2 N SMILES ACDLabs 10.04 35005 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 35005 NH2 [NH2] SMILES CACTVS 3.341 35005 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 35005 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 35005 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35005 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 35005 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 . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 35005 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 35005 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 35005 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 N N 1 . 35005 NH2 2 . SING N HN2 N N 2 . 35005 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35005 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic SPY-tide, 2000 uM SPY-tide SPYpSPFPE, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O ; _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 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain' 'natural abundance' . . 1 $entity_1 . . 1000 . . uM . . . . 35005 1 2 'SPY-tide SPYpSPFPE' 'natural abundance' . . 2 $entity_2 . . 2000 . . uM . . . . 35005 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 35005 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35005 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 35005 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 35005 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 35005 1 pH 7 . pH 35005 1 pressure 1 . atm 35005 1 temperature 298 . K 35005 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35005 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.2.10 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Skinner, S.P., Fogh, R.H., Boucher, W., Ragan, T.J., Mureddu, L.G., and Vuister, G.W' . . 35005 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35005 1 'peak picking' . 35005 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35005 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35005 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35005 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35005 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 35005 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35005 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35005 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 35005 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 35005 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 35005 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35005 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35005 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35005 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35005 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35005 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35005 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 35005 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35005 1 H 2 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.153506088 . . . . . 35005 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 35005 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 NOESY' . . . 35005 1 2 '2D 1H-13C HSQC' . . . 35005 1 3 '2D 1H-1H TOCSY' . . . 35005 1 4 '2D DQF-COSY' . . . 35005 1 5 '2D 1H-15N HSQC' . . . 35005 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLU HA H 1 3.876150036 0.001448883583 . 1 . . . . A 5 GLU HA . 35005 1 2 . 1 . 1 1 1 GLU HB2 H 1 1.974776843 0.00146334031 . 2 . . . . A 5 GLU HB2 . 35005 1 3 . 1 . 1 1 1 GLU HB3 H 1 1.974776843 0.00146334031 . 2 . . . . A 5 GLU HB3 . 35005 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.220663549 0.003502978798 . 2 . . . . A 5 GLU HG2 . 35005 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.220663549 0.003502978798 . 2 . . . . A 5 GLU HG3 . 35005 1 6 . 1 . 1 1 1 GLU CA C 13 55.71706373 . . 1 . . . . A 5 GLU CA . 35005 1 7 . 1 . 1 1 1 GLU CB C 13 31.15564189 . . 1 . . . . A 5 GLU CB . 35005 1 8 . 1 . 1 2 2 LYS HA H 1 4.327859877 0.001792317663 . 1 . . . . A 6 LYS HA . 35005 1 9 . 1 . 1 2 2 LYS HB2 H 1 1.764941954 0.007671725364 . 2 . . . . A 6 LYS HB2 . 35005 1 10 . 1 . 1 2 2 LYS HB3 H 1 1.764941954 0.007671725364 . 2 . . . . A 6 LYS HB3 . 35005 1 11 . 1 . 1 2 2 LYS HG2 H 1 1.388374049 0.001234375965 . 2 . . . . A 6 LYS HG2 . 35005 1 12 . 1 . 1 2 2 LYS HG3 H 1 1.388374049 0.001234375965 . 2 . . . . A 6 LYS HG3 . 35005 1 13 . 1 . 1 2 2 LYS HD2 H 1 1.636838441 0.003213987512 . 2 . . . . A 6 LYS HD2 . 35005 1 14 . 1 . 1 2 2 LYS HD3 H 1 1.636838441 0.003213987512 . 2 . . . . A 6 LYS HD3 . 35005 1 15 . 1 . 1 2 2 LYS HE2 H 1 2.947348463 0.002846440478 . 2 . . . . A 6 LYS HE2 . 35005 1 16 . 1 . 1 2 2 LYS HE3 H 1 2.947348463 0.002846440478 . 2 . . . . A 6 LYS HE3 . 35005 1 17 . 1 . 1 2 2 LYS CA C 13 56.26812528 . . 1 . . . . A 6 LYS CA . 35005 1 18 . 1 . 1 2 2 LYS CB C 13 33.08549428 . . 1 . . . . A 6 LYS CB . 35005 1 19 . 1 . 1 2 2 LYS CG C 13 24.57864383 . . 1 . . . . A 6 LYS CG . 35005 1 20 . 1 . 1 2 2 LYS CD C 13 29.20332479 . . 1 . . . . A 6 LYS CD . 35005 1 21 . 1 . 1 2 2 LYS CE C 13 42.14338148 . . 1 . . . . A 6 LYS CE . 35005 1 22 . 1 . 1 3 3 LEU H H 1 8.521287479 0.004329382437 . 1 . . . . A 7 LEU H . 35005 1 23 . 1 . 1 3 3 LEU HA H 1 4.566010051 0.002394402515 . 1 . . . . A 7 LEU HA . 35005 1 24 . 1 . 1 3 3 LEU HB2 H 1 1.347906289 0.006418444551 . 1 . . . . A 7 LEU HB2 . 35005 1 25 . 1 . 1 3 3 LEU HB3 H 1 1.747563117 0.006582370662 . 1 . . . . A 7 LEU HB3 . 35005 1 26 . 1 . 1 3 3 LEU HD11 H 1 0.719942002 0.006238663149 . 1 . . . . A 7 LEU HD11 . 35005 1 27 . 1 . 1 3 3 LEU HD12 H 1 0.719942002 0.006238663149 . 1 . . . . A 7 LEU HD12 . 35005 1 28 . 1 . 1 3 3 LEU HD13 H 1 0.719942002 0.006238663149 . 1 . . . . A 7 LEU HD13 . 35005 1 29 . 1 . 1 3 3 LEU HD21 H 1 0.9874856154 0.006255329341 . 1 . . . . A 7 LEU HD21 . 35005 1 30 . 1 . 1 3 3 LEU HD22 H 1 0.9874856154 0.006255329341 . 1 . . . . A 7 LEU HD22 . 35005 1 31 . 1 . 1 3 3 LEU HD23 H 1 0.9874856154 0.006255329341 . 1 . . . . A 7 LEU HD23 . 35005 1 32 . 1 . 1 3 3 LEU CA C 13 52.74259176 . . 1 . . . . A 7 LEU CA . 35005 1 33 . 1 . 1 3 3 LEU CB C 13 42.48075697 0.01030728397 . 1 . . . . A 7 LEU CB . 35005 1 34 . 1 . 1 3 3 LEU CD1 C 13 23.63927806 . . 1 . . . . A 7 LEU CD1 . 35005 1 35 . 1 . 1 3 3 LEU CD2 C 13 26.40734059 . . 1 . . . . A 7 LEU CD2 . 35005 1 36 . 1 . 1 3 3 LEU N N 15 124.9980454 . . 1 . . . . A 7 LEU N . 35005 1 37 . 1 . 1 4 4 PRO HA H 1 4.764659446 0.00845585606 . 1 . . . . A 8 PRO HA . 35005 1 38 . 1 . 1 4 4 PRO HB2 H 1 2.555211871 0.002428974534 . 1 . . . . A 8 PRO HB2 . 35005 1 39 . 1 . 1 4 4 PRO HB3 H 1 1.944240981 0.01089060312 . 1 . . . . A 8 PRO HB3 . 35005 1 40 . 1 . 1 4 4 PRO HG2 H 1 1.626083861 0.01335620369 . 1 . . . . A 8 PRO HG2 . 35005 1 41 . 1 . 1 4 4 PRO HG3 H 1 1.753294342 0.01093332752 . 1 . . . . A 8 PRO HG3 . 35005 1 42 . 1 . 1 4 4 PRO HD2 H 1 2.950796594 0.007251903157 . 1 . . . . A 8 PRO HD2 . 35005 1 43 . 1 . 1 4 4 PRO HD3 H 1 3.632646675 0.008245618995 . 1 . . . . A 8 PRO HD3 . 35005 1 44 . 1 . 1 4 4 PRO CB C 13 29.75470758 0.05627847376 . 1 . . . . A 8 PRO CB . 35005 1 45 . 1 . 1 4 4 PRO CG C 13 27.16582352 0.1635382181 . 1 . . . . A 8 PRO CG . 35005 1 46 . 1 . 1 4 4 PRO CD C 13 50.5587622 0.1031810221 . 1 . . . . A 8 PRO CD . 35005 1 47 . 1 . 1 5 5 PRO HA H 1 4.292437044 0.00954748296 . 1 . . . . A 9 PRO HA . 35005 1 48 . 1 . 1 5 5 PRO HB2 H 1 1.804448255 0.01271794495 . 1 . . . . A 9 PRO HB2 . 35005 1 49 . 1 . 1 5 5 PRO HB3 H 1 2.280031343 0.005211350156 . 1 . . . . A 9 PRO HB3 . 35005 1 50 . 1 . 1 5 5 PRO HG2 H 1 1.988343736 0.0121578883 . 1 . . . . A 9 PRO HG2 . 35005 1 51 . 1 . 1 5 5 PRO HG3 H 1 2.093804277 0.009229484543 . 1 . . . . A 9 PRO HG3 . 35005 1 52 . 1 . 1 5 5 PRO HD2 H 1 3.574846006 0.008994778086 . 1 . . . . A 9 PRO HD2 . 35005 1 53 . 1 . 1 5 5 PRO HD3 H 1 3.850241075 0.008255987985 . 1 . . . . A 9 PRO HD3 . 35005 1 54 . 1 . 1 5 5 PRO CA C 13 64.29773758 . . 1 . . . . A 9 PRO CA . 35005 1 55 . 1 . 1 5 5 PRO CB C 13 31.9698201 0.01555203362 . 1 . . . . A 9 PRO CB . 35005 1 56 . 1 . 1 5 5 PRO CG C 13 27.7424874 0.02693448966 . 1 . . . . A 9 PRO CG . 35005 1 57 . 1 . 1 5 5 PRO CD C 13 50.5322671 0.007240331211 . 1 . . . . A 9 PRO CD . 35005 1 58 . 1 . 1 6 6 GLY H H 1 8.656056935 0.003879979593 . 1 . . . . A 10 GLY H . 35005 1 59 . 1 . 1 6 6 GLY HA2 H 1 3.313093372 0.00712847475 . 1 . . . . A 10 GLY HA2 . 35005 1 60 . 1 . 1 6 6 GLY HA3 H 1 4.008490144 0.009321357253 . 1 . . . . A 10 GLY HA3 . 35005 1 61 . 1 . 1 6 6 GLY CA C 13 45.15425247 0.001237332245 . 1 . . . . A 10 GLY CA . 35005 1 62 . 1 . 1 6 6 GLY N N 15 111.3541473 . . 1 . . . . A 10 GLY N . 35005 1 63 . 1 . 1 7 7 TRP H H 1 7.275927027 0.005078764877 . 1 . . . . A 11 TRP H . 35005 1 64 . 1 . 1 7 7 TRP HA H 1 5.196238032 0.003072787589 . 1 . . . . A 11 TRP HA . 35005 1 65 . 1 . 1 7 7 TRP HB2 H 1 2.883878938 0.0117659213 . 1 . . . . A 11 TRP HB2 . 35005 1 66 . 1 . 1 7 7 TRP HB3 H 1 3.164981209 0.003995754547 . 1 . . . . A 11 TRP HB3 . 35005 1 67 . 1 . 1 7 7 TRP HD1 H 1 6.927848329 0.002514235616 . 1 . . . . A 11 TRP HD1 . 35005 1 68 . 1 . 1 7 7 TRP HE1 H 1 10.4898884 0.002979023982 . 1 . . . . A 11 TRP HE1 . 35005 1 69 . 1 . 1 7 7 TRP HE3 H 1 7.27234909 0.002204019568 . 1 . . . . A 11 TRP HE3 . 35005 1 70 . 1 . 1 7 7 TRP HZ2 H 1 7.366199547 0.002205252929 . 1 . . . . A 11 TRP HZ2 . 35005 1 71 . 1 . 1 7 7 TRP HZ3 H 1 6.861509504 0.01146944453 . 1 . . . . A 11 TRP HZ3 . 35005 1 72 . 1 . 1 7 7 TRP HH2 H 1 6.883766588 0.01370692798 . 1 . . . . A 11 TRP HH2 . 35005 1 73 . 1 . 1 7 7 TRP CA C 13 54.20600849 2.885560376 . 1 . . . . A 11 TRP CA . 35005 1 74 . 1 . 1 7 7 TRP CB C 13 32.39796425 0.005071810666 . 1 . . . . A 11 TRP CB . 35005 1 75 . 1 . 1 7 7 TRP N N 15 117.2612838 . . 1 . . . . A 11 TRP N . 35005 1 76 . 1 . 1 7 7 TRP NE1 N 15 129.3412305 . . 1 . . . . A 11 TRP NE1 . 35005 1 77 . 1 . 1 8 8 GLU H H 1 9.685043719 0.002762706508 . 1 . . . . A 12 GLU H . 35005 1 78 . 1 . 1 8 8 GLU HA H 1 4.742040139 0.01369144973 . 1 . . . . A 12 GLU HA . 35005 1 79 . 1 . 1 8 8 GLU HB3 H 1 2.139718579 0.01082316405 . 1 . . . . A 12 GLU HB3 . 35005 1 80 . 1 . 1 8 8 GLU HG2 H 1 2.26902355 0.01144955083 . 1 . . . . A 12 GLU HG2 . 35005 1 81 . 1 . 1 8 8 GLU HG3 H 1 2.355576591 0.00809850431 . 1 . . . . A 12 GLU HG3 . 35005 1 82 . 1 . 1 8 8 GLU CB C 13 31.94166946 . . 1 . . . . A 12 GLU CB . 35005 1 83 . 1 . 1 8 8 GLU CG C 13 36.20517927 0.003603032053 . 1 . . . . A 12 GLU CG . 35005 1 84 . 1 . 1 8 8 GLU N N 15 121.2630198 . . 1 . . . . A 12 GLU N . 35005 1 85 . 1 . 1 9 9 LYS H H 1 8.794285633 0.006755928695 . 1 . . . . A 13 LYS H . 35005 1 86 . 1 . 1 9 9 LYS HA H 1 4.324243533 0.02986787036 . 1 . . . . A 13 LYS HA . 35005 1 87 . 1 . 1 9 9 LYS HB2 H 1 1.518620299 0.006563016287 . 1 . . . . A 13 LYS HB2 . 35005 1 88 . 1 . 1 9 9 LYS HB3 H 1 1.679785048 0.007595406917 . 1 . . . . A 13 LYS HB3 . 35005 1 89 . 1 . 1 9 9 LYS HG2 H 1 0.9812069542 0.002286908539 . 2 . . . . A 13 LYS HG2 . 35005 1 90 . 1 . 1 9 9 LYS HG3 H 1 0.9812069542 0.002286908539 . 2 . . . . A 13 LYS HG3 . 35005 1 91 . 1 . 1 9 9 LYS HE2 H 1 2.870522121 0.003683461024 . 1 . . . . A 13 LYS HE2 . 35005 1 92 . 1 . 1 9 9 LYS CA C 13 56.0473175 . . 1 . . . . A 13 LYS CA . 35005 1 93 . 1 . 1 9 9 LYS CB C 13 33.97760811 0.03836205735 . 1 . . . . A 13 LYS CB . 35005 1 94 . 1 . 1 9 9 LYS CG C 13 24.97950304 . . 1 . . . . A 13 LYS CG . 35005 1 95 . 1 . 1 9 9 LYS CE C 13 41.93934595 . . 1 . . . . A 13 LYS CE . 35005 1 96 . 1 . 1 9 9 LYS N N 15 125.699092 0.3702024304 . 1 . . . . A 13 LYS N . 35005 1 97 . 1 . 1 10 10 ARG H H 1 8.715900173 0.003398061798 . 1 . . . . A 14 ARG H . 35005 1 98 . 1 . 1 10 10 ARG HA H 1 4.286459733 0.005587533735 . 1 . . . . A 14 ARG HA . 35005 1 99 . 1 . 1 10 10 ARG HB2 H 1 -0.1657621974 0.003142079439 . 1 . . . . A 14 ARG HB2 . 35005 1 100 . 1 . 1 10 10 ARG HB3 H 1 1.215852248 0.003876174979 . 1 . . . . A 14 ARG HB3 . 35005 1 101 . 1 . 1 10 10 ARG HG2 H 1 1.021707646 0.002700081944 . 1 . . . . A 14 ARG HG2 . 35005 1 102 . 1 . 1 10 10 ARG HD2 H 1 2.708844271 0.004003950936 . 1 . . . . A 14 ARG HD2 . 35005 1 103 . 1 . 1 10 10 ARG HD3 H 1 2.882135808 0.01092624559 . 1 . . . . A 14 ARG HD3 . 35005 1 104 . 1 . 1 10 10 ARG CA C 13 53.94351774 . . 1 . . . . A 14 ARG CA . 35005 1 105 . 1 . 1 10 10 ARG CB C 13 33.85785306 0.02733931855 . 1 . . . . A 14 ARG CB . 35005 1 106 . 1 . 1 10 10 ARG CG C 13 27.69720908 . . 1 . . . . A 14 ARG CG . 35005 1 107 . 1 . 1 10 10 ARG CD C 13 42.90628474 0.003474641699 . 1 . . . . A 14 ARG CD . 35005 1 108 . 1 . 1 10 10 ARG N N 15 127.1033444 . . 1 . . . . A 14 ARG N . 35005 1 109 . 1 . 1 11 11 MET H H 1 8.039121398 0.0029670618 . 1 . . . . A 15 MET H . 35005 1 110 . 1 . 1 11 11 MET HA H 1 4.838654923 0.003356810936 . 1 . . . . A 15 MET HA . 35005 1 111 . 1 . 1 11 11 MET HB3 H 1 1.745548028 0.003995825046 . 1 . . . . A 15 MET HB3 . 35005 1 112 . 1 . 1 11 11 MET HG2 H 1 2.212484129 0.003704819367 . 1 . . . . A 15 MET HG2 . 35005 1 113 . 1 . 1 11 11 MET HG3 H 1 2.362534749 0.0041599687 . 1 . . . . A 15 MET HG3 . 35005 1 114 . 1 . 1 11 11 MET HE1 H 1 1.922053056 0.002218674841 . 1 . . . . A 15 MET HE1 . 35005 1 115 . 1 . 1 11 11 MET HE2 H 1 1.922053056 0.002218674841 . 1 . . . . A 15 MET HE2 . 35005 1 116 . 1 . 1 11 11 MET HE3 H 1 1.922053056 0.002218674841 . 1 . . . . A 15 MET HE3 . 35005 1 117 . 1 . 1 11 11 MET CB C 13 34.27415535 . . 1 . . . . A 15 MET CB . 35005 1 118 . 1 . 1 11 11 MET CG C 13 31.88249418 0.00988017679 . 1 . . . . A 15 MET CG . 35005 1 119 . 1 . 1 11 11 MET CE C 13 16.63130005 . . 1 . . . . A 15 MET CE . 35005 1 120 . 1 . 1 11 11 MET N N 15 116.7869259 . . 1 . . . . A 15 MET N . 35005 1 121 . 1 . 1 12 12 SER H H 1 9.105160052 0.002840558879 . 1 . . . . A 16 SER H . 35005 1 122 . 1 . 1 12 12 SER HA H 1 4.957044312 0.005488293206 . 1 . . . . A 16 SER HA . 35005 1 123 . 1 . 1 12 12 SER HB2 H 1 4.284859496 0.009276421692 . 2 . . . . A 16 SER HB2 . 35005 1 124 . 1 . 1 12 12 SER HB3 H 1 4.284859496 0.009276421692 . 2 . . . . A 16 SER HB3 . 35005 1 125 . 1 . 1 12 12 SER CB C 13 63.69780427 . . 1 . . . . A 16 SER CB . 35005 1 126 . 1 . 1 12 12 SER N N 15 121.155034 . . 1 . . . . A 16 SER N . 35005 1 127 . 1 . 1 13 13 ARG HA H 1 4.046999124 0.00509140317 . 1 . . . . A 17 ARG HA . 35005 1 128 . 1 . 1 13 13 ARG HB2 H 1 1.914692628 0.008194491832 . 2 . . . . A 17 ARG HB2 . 35005 1 129 . 1 . 1 13 13 ARG HB3 H 1 1.914692628 0.008194491832 . 2 . . . . A 17 ARG HB3 . 35005 1 130 . 1 . 1 13 13 ARG HG2 H 1 1.78388476 0.002838359597 . 1 . . . . A 17 ARG HG2 . 35005 1 131 . 1 . 1 13 13 ARG HG3 H 1 1.919442657 . . 1 . . . . A 17 ARG HG3 . 35005 1 132 . 1 . 1 13 13 ARG HD2 H 1 3.228863088 0.00364231002 . 1 . . . . A 17 ARG HD2 . 35005 1 133 . 1 . 1 13 13 ARG HD3 H 1 3.107270288 0.007578296956 . 1 . . . . A 17 ARG HD3 . 35005 1 134 . 1 . 1 13 13 ARG CA C 13 58.43068055 . . 1 . . . . A 17 ARG CA . 35005 1 135 . 1 . 1 13 13 ARG CB C 13 30.14887018 . . 1 . . . . A 17 ARG CB . 35005 1 136 . 1 . 1 13 13 ARG CG C 13 26.8732926 . . 1 . . . . A 17 ARG CG . 35005 1 137 . 1 . 1 13 13 ARG CD C 13 43.24660738 0.007005919931 . 1 . . . . A 17 ARG CD . 35005 1 138 . 1 . 1 14 14 SER HA H 1 4.297358524 0.006846429357 . 1 . . . . A 18 SER HA . 35005 1 139 . 1 . 1 14 14 SER HB2 H 1 3.84590933 0.006791456644 . 2 . . . . A 18 SER HB2 . 35005 1 140 . 1 . 1 14 14 SER HB3 H 1 3.84590933 0.006791456644 . 2 . . . . A 18 SER HB3 . 35005 1 141 . 1 . 1 14 14 SER CA C 13 60.33127043 . . 1 . . . . A 18 SER CA . 35005 1 142 . 1 . 1 14 14 SER CB C 13 63.36324575 . . 1 . . . . A 18 SER CB . 35005 1 143 . 1 . 1 15 15 SER HA H 1 4.67617191 0.001856871568 . 1 . . . . A 19 SER HA . 35005 1 144 . 1 . 1 15 15 SER HB2 H 1 3.749930951 0.01143098479 . 1 . . . . A 19 SER HB2 . 35005 1 145 . 1 . 1 15 15 SER HB3 H 1 3.874668004 0.004745924291 . 1 . . . . A 19 SER HB3 . 35005 1 146 . 1 . 1 15 15 SER CB C 13 66.52603517 0.002176197654 . 1 . . . . A 19 SER CB . 35005 1 147 . 1 . 1 16 16 GLY H H 1 7.898406395 0.01007950602 . 1 . . . . A 20 GLY H . 35005 1 148 . 1 . 1 16 16 GLY HA2 H 1 4.067801294 0.007871006513 . 1 . . . . A 20 GLY HA2 . 35005 1 149 . 1 . 1 16 16 GLY HA3 H 1 3.861398475 0.006698721028 . 1 . . . . A 20 GLY HA3 . 35005 1 150 . 1 . 1 16 16 GLY CA C 13 46.54621827 0.003610964605 . 1 . . . . A 20 GLY CA . 35005 1 151 . 1 . 1 16 16 GLY N N 15 112.1126908 . . 1 . . . . A 20 GLY N . 35005 1 152 . 1 . 1 17 17 ARG H H 1 7.419312918 0.003274555994 . 1 . . . . A 21 ARG H . 35005 1 153 . 1 . 1 17 17 ARG HA H 1 4.375123116 0.003536072298 . 1 . . . . A 21 ARG HA . 35005 1 154 . 1 . 1 17 17 ARG HB2 H 1 1.65739402 0.02420372854 . 1 . . . . A 21 ARG HB2 . 35005 1 155 . 1 . 1 17 17 ARG HB3 H 1 1.826857945 0.003286027547 . 1 . . . . A 21 ARG HB3 . 35005 1 156 . 1 . 1 17 17 ARG HG2 H 1 1.621240556 0.009368131264 . 1 . . . . A 21 ARG HG2 . 35005 1 157 . 1 . 1 17 17 ARG HG3 H 1 1.535066603 0.005261048116 . 1 . . . . A 21 ARG HG3 . 35005 1 158 . 1 . 1 17 17 ARG HD2 H 1 2.152661992 0.005317775236 . 1 . . . . A 21 ARG HD2 . 35005 1 159 . 1 . 1 17 17 ARG HD3 H 1 2.650828853 0.003959982654 . 1 . . . . A 21 ARG HD3 . 35005 1 160 . 1 . 1 17 17 ARG CA C 13 55.9107666 . . 1 . . . . A 21 ARG CA . 35005 1 161 . 1 . 1 17 17 ARG CB C 13 32.96657372 0.01278877258 . 1 . . . . A 21 ARG CB . 35005 1 162 . 1 . 1 17 17 ARG CG C 13 26.96160052 0.09050026383 . 1 . . . . A 21 ARG CG . 35005 1 163 . 1 . 1 17 17 ARG CD C 13 43.4424549 0.008013993728 . 1 . . . . A 21 ARG CD . 35005 1 164 . 1 . 1 17 17 ARG N N 15 119.0340933 . . 1 . . . . A 21 ARG N . 35005 1 165 . 1 . 1 18 18 VAL H H 1 8.393531379 0.003502819791 . 1 . . . . A 22 VAL H . 35005 1 166 . 1 . 1 18 18 VAL HA H 1 4.592047444 0.003555042936 . 1 . . . . A 22 VAL HA . 35005 1 167 . 1 . 1 18 18 VAL HB H 1 1.899427532 0.004225703208 . 1 . . . . A 22 VAL HB . 35005 1 168 . 1 . 1 18 18 VAL HG11 H 1 0.7283919858 0.004544634296 . 1 . . . . A 22 VAL HG11 . 35005 1 169 . 1 . 1 18 18 VAL HG12 H 1 0.7283919858 0.004544634296 . 1 . . . . A 22 VAL HG12 . 35005 1 170 . 1 . 1 18 18 VAL HG13 H 1 0.7283919858 0.004544634296 . 1 . . . . A 22 VAL HG13 . 35005 1 171 . 1 . 1 18 18 VAL HG21 H 1 0.9709523246 0.002449746914 . 1 . . . . A 22 VAL HG21 . 35005 1 172 . 1 . 1 18 18 VAL HG22 H 1 0.9709523246 0.002449746914 . 1 . . . . A 22 VAL HG22 . 35005 1 173 . 1 . 1 18 18 VAL HG23 H 1 0.9709523246 0.002449746914 . 1 . . . . A 22 VAL HG23 . 35005 1 174 . 1 . 1 18 18 VAL CA C 13 62.54245482 . . 1 . . . . A 22 VAL CA . 35005 1 175 . 1 . 1 18 18 VAL CB C 13 32.95092532 . . 1 . . . . A 22 VAL CB . 35005 1 176 . 1 . 1 18 18 VAL CG1 C 13 21.72334832 . . 1 . . . . A 22 VAL CG1 . 35005 1 177 . 1 . 1 18 18 VAL CG2 C 13 21.69343669 0.4005599764 . 1 . . . . A 22 VAL CG2 . 35005 1 178 . 1 . 1 18 18 VAL N N 15 124.4329747 . . 1 . . . . A 22 VAL N . 35005 1 179 . 1 . 1 19 19 TYR H H 1 8.560972871 0.0029101045 . 1 . . . . A 23 TYR H . 35005 1 180 . 1 . 1 19 19 TYR HA H 1 4.915687914 0.001397473715 . 1 . . . . A 23 TYR HA . 35005 1 181 . 1 . 1 19 19 TYR HB2 H 1 2.399572539 0.004382580078 . 1 . . . . A 23 TYR HB2 . 35005 1 182 . 1 . 1 19 19 TYR HB3 H 1 2.841222973 0.01524908005 . 1 . . . . A 23 TYR HB3 . 35005 1 183 . 1 . 1 19 19 TYR HD1 H 1 6.745639408 0.005285753427 . 3 . . . . A 23 TYR HD1 . 35005 1 184 . 1 . 1 19 19 TYR HD2 H 1 6.745639408 0.005285753427 . 3 . . . . A 23 TYR HD2 . 35005 1 185 . 1 . 1 19 19 TYR HE1 H 1 6.224284996 0.002312826404 . 3 . . . . A 23 TYR HE1 . 35005 1 186 . 1 . 1 19 19 TYR HE2 H 1 6.224284996 0.002312826404 . 3 . . . . A 23 TYR HE2 . 35005 1 187 . 1 . 1 19 19 TYR CB C 13 40.47329859 0.02445213501 . 1 . . . . A 23 TYR CB . 35005 1 188 . 1 . 1 19 19 TYR N N 15 120.9586949 . . 1 . . . . A 23 TYR N . 35005 1 189 . 1 . 1 20 20 TYR H H 1 8.952949749 0.001495986638 . 1 . . . . A 24 TYR H . 35005 1 190 . 1 . 1 20 20 TYR HA H 1 5.192296968 0.002197535204 . 1 . . . . A 24 TYR HA . 35005 1 191 . 1 . 1 20 20 TYR HB2 H 1 2.811107946 0.008858806079 . 1 . . . . A 24 TYR HB2 . 35005 1 192 . 1 . 1 20 20 TYR HB3 H 1 2.584566484 0.00610852618 . 1 . . . . A 24 TYR HB3 . 35005 1 193 . 1 . 1 20 20 TYR HD1 H 1 6.738913352 0.004468305279 . 3 . . . . A 24 TYR HD1 . 35005 1 194 . 1 . 1 20 20 TYR HD2 H 1 6.738913352 0.004468305279 . 3 . . . . A 24 TYR HD2 . 35005 1 195 . 1 . 1 20 20 TYR HE1 H 1 6.67407511 0.001241685365 . 3 . . . . A 24 TYR HE1 . 35005 1 196 . 1 . 1 20 20 TYR HE2 H 1 6.67407511 0.001241685365 . 3 . . . . A 24 TYR HE2 . 35005 1 197 . 1 . 1 20 20 TYR CB C 13 41.57275406 0.002587819025 . 1 . . . . A 24 TYR CB . 35005 1 198 . 1 . 1 20 20 TYR N N 15 116.6317773 . . 1 . . . . A 24 TYR N . 35005 1 199 . 1 . 1 21 21 PHE H H 1 9.268229374 0.003596495815 . 1 . . . . A 25 PHE H . 35005 1 200 . 1 . 1 21 21 PHE HA H 1 5.530039849 0.006190044484 . 1 . . . . A 25 PHE HA . 35005 1 201 . 1 . 1 21 21 PHE HB2 H 1 2.493559112 0.003252634629 . 1 . . . . A 25 PHE HB2 . 35005 1 202 . 1 . 1 21 21 PHE HB3 H 1 2.861711024 0.001281697503 . 1 . . . . A 25 PHE HB3 . 35005 1 203 . 1 . 1 21 21 PHE HD1 H 1 6.675100209 0.002913825483 . 3 . . . . A 25 PHE HD1 . 35005 1 204 . 1 . 1 21 21 PHE HD2 H 1 6.675100209 0.002913825483 . 3 . . . . A 25 PHE HD2 . 35005 1 205 . 1 . 1 21 21 PHE HE1 H 1 6.753253993 0.01104951503 . 3 . . . . A 25 PHE HE1 . 35005 1 206 . 1 . 1 21 21 PHE HE2 H 1 6.753253993 0.01104951503 . 3 . . . . A 25 PHE HE2 . 35005 1 207 . 1 . 1 21 21 PHE HZ H 1 7.096526895 0.002369711668 . 1 . . . . A 25 PHE HZ . 35005 1 208 . 1 . 1 21 21 PHE CA C 13 55.87701169 . . 1 . . . . A 25 PHE CA . 35005 1 209 . 1 . 1 21 21 PHE CB C 13 44.45319344 0.003029094789 . 1 . . . . A 25 PHE CB . 35005 1 210 . 1 . 1 21 21 PHE N N 15 124.079004 . . 1 . . . . A 25 PHE N . 35005 1 211 . 1 . 1 22 22 ASN H H 1 8.065652375 0.008652552182 . 1 . . . . A 26 ASN H . 35005 1 212 . 1 . 1 22 22 ASN HA H 1 4.266470365 0.003607152989 . 1 . . . . A 26 ASN HA . 35005 1 213 . 1 . 1 22 22 ASN HB2 H 1 1.902061461 0.00211253202 . 1 . . . . A 26 ASN HB2 . 35005 1 214 . 1 . 1 22 22 ASN HB3 H 1 -0.763067824 0.007768204481 . 1 . . . . A 26 ASN HB3 . 35005 1 215 . 1 . 1 22 22 ASN HD21 H 1 4.12434138 0.0009740517118 . 1 . . . . A 26 ASN HD21 . 35005 1 216 . 1 . 1 22 22 ASN HD22 H 1 6.431612582 0.001810811435 . 1 . . . . A 26 ASN HD22 . 35005 1 217 . 1 . 1 22 22 ASN CA C 13 50.69207518 . . 1 . . . . A 26 ASN CA . 35005 1 218 . 1 . 1 22 22 ASN CB C 13 37.96661844 0.07403211083 . 1 . . . . A 26 ASN CB . 35005 1 219 . 1 . 1 22 22 ASN N N 15 128.2725206 . . 1 . . . . A 26 ASN N . 35005 1 220 . 1 . 1 23 23 HIS H H 1 8.106201552 0.00225203621 . 1 . . . . A 27 HIS H . 35005 1 221 . 1 . 1 23 23 HIS HA H 1 3.976769652 0.002520250524 . 1 . . . . A 27 HIS HA . 35005 1 222 . 1 . 1 23 23 HIS HB2 H 1 3.142872994 0.006514444343 . 1 . . . . A 27 HIS HB2 . 35005 1 223 . 1 . 1 23 23 HIS HB3 H 1 3.055512422 0.006701932957 . 1 . . . . A 27 HIS HB3 . 35005 1 224 . 1 . 1 23 23 HIS HD2 H 1 7.003432739 0.0004351768464 . 1 . . . . A 27 HIS HD2 . 35005 1 225 . 1 . 1 23 23 HIS HE1 H 1 7.843913876 0.001013490876 . 1 . . . . A 27 HIS HE1 . 35005 1 226 . 1 . 1 23 23 HIS CA C 13 57.99812974 . . 1 . . . . A 27 HIS CA . 35005 1 227 . 1 . 1 23 23 HIS CB C 13 30.22232438 0.01201134732 . 1 . . . . A 27 HIS CB . 35005 1 228 . 1 . 1 24 24 ILE H H 1 8.248814374 0.004029067824 . 1 . . . . A 28 ILE H . 35005 1 229 . 1 . 1 24 24 ILE HA H 1 3.75626433 0.003115598996 . 1 . . . . A 28 ILE HA . 35005 1 230 . 1 . 1 24 24 ILE HB H 1 1.906390713 0.004006131104 . 1 . . . . A 28 ILE HB . 35005 1 231 . 1 . 1 24 24 ILE HG12 H 1 1.232904316 0.006251117011 . 1 . . . . A 28 ILE HG12 . 35005 1 232 . 1 . 1 24 24 ILE HG13 H 1 0.898090961 0.005250724439 . 1 . . . . A 28 ILE HG13 . 35005 1 233 . 1 . 1 24 24 ILE HG21 H 1 0.7012434049 0.006133020185 . 1 . . . . A 28 ILE HG21 . 35005 1 234 . 1 . 1 24 24 ILE HG22 H 1 0.7012434049 0.006133020185 . 1 . . . . A 28 ILE HG22 . 35005 1 235 . 1 . 1 24 24 ILE HG23 H 1 0.7012434049 0.006133020185 . 1 . . . . A 28 ILE HG23 . 35005 1 236 . 1 . 1 24 24 ILE HD11 H 1 0.6504161497 0.004913737596 . 1 . . . . A 28 ILE HD11 . 35005 1 237 . 1 . 1 24 24 ILE HD12 H 1 0.6504161497 0.004913737596 . 1 . . . . A 28 ILE HD12 . 35005 1 238 . 1 . 1 24 24 ILE HD13 H 1 0.6504161497 0.004913737596 . 1 . . . . A 28 ILE HD13 . 35005 1 239 . 1 . 1 24 24 ILE CA C 13 63.62556968 . . 1 . . . . A 28 ILE CA . 35005 1 240 . 1 . 1 24 24 ILE CB C 13 37.27581302 . . 1 . . . . A 28 ILE CB . 35005 1 241 . 1 . 1 24 24 ILE CG1 C 13 27.93918197 0.01812222192 . 1 . . . . A 28 ILE CG1 . 35005 1 242 . 1 . 1 24 24 ILE CG2 C 13 17.00237477 . . 1 . . . . A 28 ILE CG2 . 35005 1 243 . 1 . 1 24 24 ILE CD1 C 13 12.17394825 . . 1 . . . . A 28 ILE CD1 . 35005 1 244 . 1 . 1 25 25 THR H H 1 7.227709903 0.004646115228 . 1 . . . . A 29 THR H . 35005 1 245 . 1 . 1 25 25 THR HA H 1 4.008544429 0.008422077809 . 1 . . . . A 29 THR HA . 35005 1 246 . 1 . 1 25 25 THR HB H 1 4.153215792 0.002304389459 . 1 . . . . A 29 THR HB . 35005 1 247 . 1 . 1 25 25 THR HG21 H 1 0.8527565295 0.001881471588 . 1 . . . . A 29 THR HG21 . 35005 1 248 . 1 . 1 25 25 THR HG22 H 1 0.8527565295 0.001881471588 . 1 . . . . A 29 THR HG22 . 35005 1 249 . 1 . 1 25 25 THR HG23 H 1 0.8527565295 0.001881471588 . 1 . . . . A 29 THR HG23 . 35005 1 250 . 1 . 1 25 25 THR CA C 13 61.23727374 . . 1 . . . . A 29 THR CA . 35005 1 251 . 1 . 1 25 25 THR CB C 13 69.89064451 . . 1 . . . . A 29 THR CB . 35005 1 252 . 1 . 1 25 25 THR N N 15 107.5153662 . . 1 . . . . A 29 THR N . 35005 1 253 . 1 . 1 26 26 ASN H H 1 7.924960378 0.002564202187 . 1 . . . . A 30 ASN H . 35005 1 254 . 1 . 1 26 26 ASN HA H 1 4.052510623 0.001909534174 . 1 . . . . A 30 ASN HA . 35005 1 255 . 1 . 1 26 26 ASN HB2 H 1 2.726936438 0.005472463392 . 1 . . . . A 30 ASN HB2 . 35005 1 256 . 1 . 1 26 26 ASN HB3 H 1 3.158918263 0.005534698563 . 1 . . . . A 30 ASN HB3 . 35005 1 257 . 1 . 1 26 26 ASN HD21 H 1 6.731950952 . . 1 . . . . A 30 ASN HD21 . 35005 1 258 . 1 . 1 26 26 ASN HD22 H 1 7.371253659 . . 1 . . . . A 30 ASN HD22 . 35005 1 259 . 1 . 1 26 26 ASN CA C 13 54.86264378 . . 1 . . . . A 30 ASN CA . 35005 1 260 . 1 . 1 26 26 ASN CB C 13 37.93722574 0.01510693822 . 1 . . . . A 30 ASN CB . 35005 1 261 . 1 . 1 27 27 ALA H H 1 6.881767882 0.002981272224 . 1 . . . . A 31 ALA H . 35005 1 262 . 1 . 1 27 27 ALA HA H 1 4.346265457 0.002822364863 . 1 . . . . A 31 ALA HA . 35005 1 263 . 1 . 1 27 27 ALA HB1 H 1 1.111153106 0.001895902848 . 1 . . . . A 31 ALA HB1 . 35005 1 264 . 1 . 1 27 27 ALA HB2 H 1 1.111153106 0.001895902848 . 1 . . . . A 31 ALA HB2 . 35005 1 265 . 1 . 1 27 27 ALA HB3 H 1 1.111153106 0.001895902848 . 1 . . . . A 31 ALA HB3 . 35005 1 266 . 1 . 1 27 27 ALA CA C 13 52.00076077 . . 1 . . . . A 31 ALA CA . 35005 1 267 . 1 . 1 27 27 ALA CB C 13 21.07038144 . . 1 . . . . A 31 ALA CB . 35005 1 268 . 1 . 1 27 27 ALA N N 15 121.1077523 . . 1 . . . . A 31 ALA N . 35005 1 269 . 1 . 1 28 28 SER H H 1 8.009519866 0.004221644539 . 1 . . . . A 32 SER H . 35005 1 270 . 1 . 1 28 28 SER HA H 1 5.635577214 0.0020031089 . 1 . . . . A 32 SER HA . 35005 1 271 . 1 . 1 28 28 SER HB2 H 1 3.223532146 0.002926591919 . 1 . . . . A 32 SER HB2 . 35005 1 272 . 1 . 1 28 28 SER HB3 H 1 3.407176742 0.002963854381 . 1 . . . . A 32 SER HB3 . 35005 1 273 . 1 . 1 28 28 SER CA C 13 56.29263745 . . 1 . . . . A 32 SER CA . 35005 1 274 . 1 . 1 28 28 SER CB C 13 66.8410168 0.006409599461 . 1 . . . . A 32 SER CB . 35005 1 275 . 1 . 1 28 28 SER N N 15 113.0349505 . . 1 . . . . A 32 SER N . 35005 1 276 . 1 . 1 29 29 GLN H H 1 9.375331782 0.003529354667 . 1 . . . . A 33 GLN H . 35005 1 277 . 1 . 1 29 29 GLN HA H 1 4.846914222 0.002227591752 . 1 . . . . A 33 GLN HA . 35005 1 278 . 1 . 1 29 29 GLN HB2 H 1 2.18025381 0.004781792154 . 1 . . . . A 33 GLN HB2 . 35005 1 279 . 1 . 1 29 29 GLN HB3 H 1 2.365985423 0.0008853423062 . 1 . . . . A 33 GLN HB3 . 35005 1 280 . 1 . 1 29 29 GLN HG2 H 1 2.656766917 0.001758970045 . 1 . . . . A 33 GLN HG2 . 35005 1 281 . 1 . 1 29 29 GLN HE21 H 1 6.581945981 0.0009223063262 . 1 . . . . A 33 GLN HE21 . 35005 1 282 . 1 . 1 29 29 GLN HE22 H 1 7.423085877 0.001368460722 . 1 . . . . A 33 GLN HE22 . 35005 1 283 . 1 . 1 29 29 GLN CB C 13 32.03918076 0.01998519898 . 1 . . . . A 33 GLN CB . 35005 1 284 . 1 . 1 29 29 GLN CG C 13 31.77727218 . . 1 . . . . A 33 GLN CG . 35005 1 285 . 1 . 1 29 29 GLN N N 15 119.2995604 . . 1 . . . . A 33 GLN N . 35005 1 286 . 1 . 1 30 30 TRP H H 1 8.538988737 0.007589786331 . 1 . . . . A 34 TRP H . 35005 1 287 . 1 . 1 30 30 TRP HA H 1 4.915310191 0.00209881662 . 1 . . . . A 34 TRP HA . 35005 1 288 . 1 . 1 30 30 TRP HB2 H 1 3.095838044 0.002966676858 . 1 . . . . A 34 TRP HB2 . 35005 1 289 . 1 . 1 30 30 TRP HB3 H 1 3.498375374 0.005450968895 . 1 . . . . A 34 TRP HB3 . 35005 1 290 . 1 . 1 30 30 TRP HD1 H 1 7.376838712 0.002743683668 . 1 . . . . A 34 TRP HD1 . 35005 1 291 . 1 . 1 30 30 TRP HE1 H 1 9.887746127 0.006578971794 . 1 . . . . A 34 TRP HE1 . 35005 1 292 . 1 . 1 30 30 TRP HE3 H 1 8.209900995 0.001903229684 . 1 . . . . A 34 TRP HE3 . 35005 1 293 . 1 . 1 30 30 TRP HZ2 H 1 7.125697443 0.00211628326 . 1 . . . . A 34 TRP HZ2 . 35005 1 294 . 1 . 1 30 30 TRP HZ3 H 1 6.844861611 0.003712414553 . 1 . . . . A 34 TRP HZ3 . 35005 1 295 . 1 . 1 30 30 TRP HH2 H 1 7.020964499 0.0064322947 . 1 . . . . A 34 TRP HH2 . 35005 1 296 . 1 . 1 30 30 TRP CB C 13 30.93442823 0.008716042085 . 1 . . . . A 34 TRP CB . 35005 1 297 . 1 . 1 30 30 TRP N N 15 120.754831 . . 1 . . . . A 34 TRP N . 35005 1 298 . 1 . 1 30 30 TRP NE1 N 15 128.5062206 . . 1 . . . . A 34 TRP NE1 . 35005 1 299 . 1 . 1 31 31 GLU H H 1 8.042947051 0.003035252489 . 1 . . . . A 35 GLU H . 35005 1 300 . 1 . 1 31 31 GLU HA H 1 4.266609218 0.003259333801 . 1 . . . . A 35 GLU HA . 35005 1 301 . 1 . 1 31 31 GLU HB2 H 1 1.845670239 0.005084050957 . 2 . . . . A 35 GLU HB2 . 35005 1 302 . 1 . 1 31 31 GLU HB3 H 1 1.845670239 0.005084050957 . 2 . . . . A 35 GLU HB3 . 35005 1 303 . 1 . 1 31 31 GLU HG3 H 1 2.259451802 0.009971597926 . 1 . . . . A 35 GLU HG3 . 35005 1 304 . 1 . 1 31 31 GLU CA C 13 56.30514562 . . 1 . . . . A 35 GLU CA . 35005 1 305 . 1 . 1 31 31 GLU CB C 13 30.22967529 . . 1 . . . . A 35 GLU CB . 35005 1 306 . 1 . 1 31 31 GLU CG C 13 36.35789108 . . 1 . . . . A 35 GLU CG . 35005 1 307 . 1 . 1 31 31 GLU N N 15 116.2051309 . . 1 . . . . A 35 GLU N . 35005 1 308 . 1 . 1 32 32 ARG H H 1 8.359904502 0.003872598096 . 1 . . . . A 36 ARG H . 35005 1 309 . 1 . 1 32 32 ARG HA H 1 2.600444633 0.001898747471 . 1 . . . . A 36 ARG HA . 35005 1 310 . 1 . 1 32 32 ARG HB2 H 1 1.287212769 0.006091505 . 1 . . . . A 36 ARG HB2 . 35005 1 311 . 1 . 1 32 32 ARG HG2 H 1 0.8495815195 0.0044755813 . 1 . . . . A 36 ARG HG2 . 35005 1 312 . 1 . 1 32 32 ARG HG3 H 1 1.12894138 0.007462239781 . 1 . . . . A 36 ARG HG3 . 35005 1 313 . 1 . 1 32 32 ARG HD2 H 1 2.940352537 0.001543422562 . 1 . . . . A 36 ARG HD2 . 35005 1 314 . 1 . 1 32 32 ARG CA C 13 54.1619117 . . 1 . . . . A 36 ARG CA . 35005 1 315 . 1 . 1 32 32 ARG CB C 13 29.96974604 . . 1 . . . . A 36 ARG CB . 35005 1 316 . 1 . 1 32 32 ARG CG C 13 26.94404619 0.004068045789 . 1 . . . . A 36 ARG CG . 35005 1 317 . 1 . 1 32 32 ARG CD C 13 43.51925313 . . 1 . . . . A 36 ARG CD . 35005 1 318 . 1 . 1 32 32 ARG N N 15 124.8670472 . . 1 . . . . A 36 ARG N . 35005 1 319 . 1 . 1 33 33 PRO HA H 1 3.797120186 0.003637310481 . 1 . . . . A 37 PRO HA . 35005 1 320 . 1 . 1 33 33 PRO HB2 H 1 0.6281378158 0.005685509164 . 1 . . . . A 37 PRO HB2 . 35005 1 321 . 1 . 1 33 33 PRO HB3 H 1 0.7880511398 0.005971346101 . 1 . . . . A 37 PRO HB3 . 35005 1 322 . 1 . 1 33 33 PRO HG2 H 1 -0.2241985448 0.001783044359 . 1 . . . . A 37 PRO HG2 . 35005 1 323 . 1 . 1 33 33 PRO HG3 H 1 0.4424514301 0.005980626705 . 1 . . . . A 37 PRO HG3 . 35005 1 324 . 1 . 1 33 33 PRO HD2 H 1 2.347140713 0.006512032487 . 1 . . . . A 37 PRO HD2 . 35005 1 325 . 1 . 1 33 33 PRO HD3 H 1 2.191255016 0.003647407671 . 1 . . . . A 37 PRO HD3 . 35005 1 326 . 1 . 1 33 33 PRO CA C 13 61.99734004 . . 1 . . . . A 37 PRO CA . 35005 1 327 . 1 . 1 33 33 PRO CB C 13 31.30701461 0.01937091629 . 1 . . . . A 37 PRO CB . 35005 1 328 . 1 . 1 33 33 PRO CG C 13 25.65113608 0.009418937174 . 1 . . . . A 37 PRO CG . 35005 1 329 . 1 . 1 33 33 PRO CD C 13 49.99452753 0.01807442897 . 1 . . . . A 37 PRO CD . 35005 1 330 . 1 . 1 34 34 SER H H 1 8.032876065 0.004168537287 . 1 . . . . A 38 SER H . 35005 1 331 . 1 . 1 34 34 SER HA H 1 4.247627954 0.00276060846 . 1 . . . . A 38 SER HA . 35005 1 332 . 1 . 1 34 34 SER HB2 H 1 3.644805717 0.008651655498 . 1 . . . . A 38 SER HB2 . 35005 1 333 . 1 . 1 34 34 SER HB3 H 1 3.725980321 0.002228104583 . 1 . . . . A 38 SER HB3 . 35005 1 334 . 1 . 1 34 34 SER CA C 13 57.69307231 . . 1 . . . . A 38 SER CA . 35005 1 335 . 1 . 1 34 34 SER CB C 13 64.58357878 0.01627001919 . 1 . . . . A 38 SER CB . 35005 1 336 . 1 . 1 34 34 SER N N 15 115.0250934 . . 1 . . . . A 38 SER N . 35005 1 337 . 1 . 1 35 35 GLY H H 1 8.378545605 0.0008937488139 . 1 . . . . A 39 GLY H . 35005 1 338 . 1 . 1 35 35 GLY HA2 H 1 3.90075314 0.003226876259 . 1 . . . . A 39 GLY HA2 . 35005 1 339 . 1 . 1 35 35 GLY CA C 13 45.24102783 . . 1 . . . . A 39 GLY CA . 35005 1 340 . 1 . 1 35 35 GLY N N 15 109.899814 . . 1 . . . . A 39 GLY N . 35005 1 341 . 1 . 1 36 36 ASN H H 1 8.319436056 . . 1 . . . . A 40 ASN H . 35005 1 342 . 1 . 1 36 36 ASN HA H 1 4.742256695 0.0001430069339 . 1 . . . . A 40 ASN HA . 35005 1 343 . 1 . 1 36 36 ASN HB2 H 1 2.647841658 0.0003311564036 . 1 . . . . A 40 ASN HB2 . 35005 1 344 . 1 . 1 36 36 ASN HB3 H 1 2.792621929 0.01080249722 . 1 . . . . A 40 ASN HB3 . 35005 1 345 . 1 . 1 36 36 ASN HD21 H 1 6.835003055 0.0006340752028 . 1 . . . . A 40 ASN HD21 . 35005 1 346 . 1 . 1 36 36 ASN HD22 H 1 7.536043361 0.000131666296 . 1 . . . . A 40 ASN HD22 . 35005 1 347 . 1 . 1 36 36 ASN CB C 13 39.33071785 0.01254098354 . 1 . . . . A 40 ASN CB . 35005 1 348 . 1 . 1 37 37 SER H H 1 7.86145773 0.003672323852 . 1 . . . . A 41 SER H . 35005 1 349 . 1 . 1 37 37 SER HA H 1 4.197172565 0.002072004489 . 1 . . . . A 41 SER HA . 35005 1 350 . 1 . 1 37 37 SER HB2 H 1 3.777399942 . . 2 . . . . A 41 SER HB2 . 35005 1 351 . 1 . 1 37 37 SER HB3 H 1 3.777399942 . . 2 . . . . A 41 SER HB3 . 35005 1 352 . 1 . 1 37 37 SER CA C 13 60.19151337 . . 1 . . . . A 41 SER CA . 35005 1 353 . 1 . 1 37 37 SER CB C 13 64.84734656 . . 1 . . . . A 41 SER CB . 35005 1 354 . 2 . 2 1 1 ACE H1 H 1 1.971093067 . . 1 . . . . B 80 ACE HA1 . 35005 1 355 . 2 . 2 1 1 ACE H2 H 1 1.971093067 . . 1 . . . . B 80 ACE HA2 . 35005 1 356 . 2 . 2 1 1 ACE H3 H 1 1.971093067 . . 1 . . . . B 80 ACE HA3 . 35005 1 357 . 2 . 2 2 2 GLY H H 1 8.286548959 . . 1 . . . . B 81 GLY H . 35005 1 358 . 2 . 2 2 2 GLY HA2 H 1 3.897564931 . . 2 . . . . B 81 GLY HA2 . 35005 1 359 . 2 . 2 2 2 GLY HA3 H 1 3.897564931 . . 2 . . . . B 81 GLY HA3 . 35005 1 360 . 2 . 2 2 2 GLY CA C 13 45.23225221 . . 1 . . . . B 81 GLY CA . 35005 1 361 . 2 . 2 2 2 GLY N N 15 116.5153324 . . 1 . . . . B 81 GLY N . 35005 1 362 . 2 . 2 3 3 SER H H 1 7.80863987 . . 1 . . . . B 82 SER H . 35005 1 363 . 2 . 2 3 3 SER HB2 H 1 3.824167378 . . 1 . . . . B 82 SER HB2 . 35005 1 364 . 2 . 2 3 3 SER HB3 H 1 3.857763047 . . 1 . . . . B 82 SER HB3 . 35005 1 365 . 2 . 2 3 3 SER CB C 13 64.90945182 0.03087790684 . 1 . . . . B 82 SER CB . 35005 1 366 . 2 . 2 3 3 SER N N 15 125.765748 . . 1 . . . . B 82 SER N . 35005 1 367 . 2 . 2 4 4 PRO HA H 1 3.648118573 0.007875391329 . 1 . . . . B 83 PRO HA . 35005 1 368 . 2 . 2 4 4 PRO HB3 H 1 1.560833224 0.007606917336 . 1 . . . . B 83 PRO HB3 . 35005 1 369 . 2 . 2 4 4 PRO HG2 H 1 1.635240243 . . 1 . . . . B 83 PRO HG2 . 35005 1 370 . 2 . 2 4 4 PRO HG3 H 1 1.467984678 0.001520337198 . 1 . . . . B 83 PRO HG3 . 35005 1 371 . 2 . 2 4 4 PRO HD2 H 1 3.478969344 0.01234724101 . 1 . . . . B 83 PRO HD2 . 35005 1 372 . 2 . 2 4 4 PRO HD3 H 1 3.568468447 . . 1 . . . . B 83 PRO HD3 . 35005 1 373 . 2 . 2 4 4 PRO CD C 13 50.60450363 . . 1 . . . . B 83 PRO CD . 35005 1 374 . 2 . 2 5 5 TYR H H 1 7.931468612 0.004024854893 . 1 . . . . B 84 TYR H . 35005 1 375 . 2 . 2 5 5 TYR HA H 1 4.530741622 0.006477266682 . 1 . . . . B 84 TYR HA . 35005 1 376 . 2 . 2 5 5 TYR HB2 H 1 2.901651715 0.001816490676 . 1 . . . . B 84 TYR HB2 . 35005 1 377 . 2 . 2 5 5 TYR HB3 H 1 2.988383632 0.01511404067 . 1 . . . . B 84 TYR HB3 . 35005 1 378 . 2 . 2 5 5 TYR HD1 H 1 7.019454915 0.002119262091 . 3 . . . . B 84 TYR HD1 . 35005 1 379 . 2 . 2 5 5 TYR HD2 H 1 7.019454915 0.002119262091 . 3 . . . . B 84 TYR HD2 . 35005 1 380 . 2 . 2 5 5 TYR HE1 H 1 6.740040027 0.001465965923 . 3 . . . . B 84 TYR HE1 . 35005 1 381 . 2 . 2 5 5 TYR HE2 H 1 6.740040027 0.001465965923 . 3 . . . . B 84 TYR HE2 . 35005 1 382 . 2 . 2 5 5 TYR CB C 13 41.42150778 0.01304144335 . 1 . . . . B 84 TYR CB . 35005 1 383 . 2 . 2 6 6 SEP H H 1 7.827648646 0.005873552945 . 1 . . . . B 85 SEP H . 35005 1 384 . 2 . 2 6 6 SEP N N 15 128.9266689 . . 1 . . . . B 85 SEP N . 35005 1 385 . 2 . 2 6 6 SEP CB C 13 65.89464429 0.01058038123 . 1 . . . . B 85 SEP CB . 35005 1 386 . 2 . 2 6 6 SEP HA H 1 4.418784247 0.146585901 . 1 . . . . B 85 SEP HA . 35005 1 387 . 2 . 2 6 6 SEP HB2 H 1 3.734877626 0.003011457159 . 1 . . . . B 85 SEP HB2 . 35005 1 388 . 2 . 2 6 6 SEP HB3 H 1 3.809134986 0.004214541753 . 1 . . . . B 85 SEP HB3 . 35005 1 389 . 2 . 2 7 7 PRO HA H 1 4.094526043 0.00693115945 . 1 . . . . B 86 PRO HA . 35005 1 390 . 2 . 2 7 7 PRO HB3 H 1 1.933709745 0.007964968562 . 1 . . . . B 86 PRO HB3 . 35005 1 391 . 2 . 2 7 7 PRO HG2 H 1 1.4995464 0.001601615511 . 1 . . . . B 86 PRO HG2 . 35005 1 392 . 2 . 2 7 7 PRO HG3 H 1 1.379762251 0.006748007882 . 1 . . . . B 86 PRO HG3 . 35005 1 393 . 2 . 2 7 7 PRO HD2 H 1 3.734664917 . . 1 . . . . B 86 PRO HD2 . 35005 1 394 . 2 . 2 7 7 PRO HD3 H 1 3.636281517 0.007586582462 . 1 . . . . B 86 PRO HD3 . 35005 1 395 . 2 . 2 7 7 PRO CA C 13 62.95627401 . . 1 . . . . B 86 PRO CA . 35005 1 396 . 2 . 2 7 7 PRO CB C 13 34.13065216 . . 1 . . . . B 86 PRO CB . 35005 1 397 . 2 . 2 8 8 PHE H H 1 8.131328494 0.003013355163 . 1 . . . . B 87 PHE H . 35005 1 398 . 2 . 2 8 8 PHE HA H 1 4.777031208 0.002618783529 . 1 . . . . B 87 PHE HA . 35005 1 399 . 2 . 2 8 8 PHE HB2 H 1 2.918226455 0.00859310348 . 1 . . . . B 87 PHE HB2 . 35005 1 400 . 2 . 2 8 8 PHE HB3 H 1 3.100348185 0.008394355669 . 1 . . . . B 87 PHE HB3 . 35005 1 401 . 2 . 2 8 8 PHE HD1 H 1 7.286603423 0.002778028386 . 3 . . . . B 87 PHE HD1 . 35005 1 402 . 2 . 2 8 8 PHE HD2 H 1 7.286603423 0.002778028386 . 3 . . . . B 87 PHE HD2 . 35005 1 403 . 2 . 2 8 8 PHE HE1 H 1 7.212394254 0.006075368195 . 3 . . . . B 87 PHE HE1 . 35005 1 404 . 2 . 2 8 8 PHE HE2 H 1 7.212394254 0.006075368195 . 3 . . . . B 87 PHE HE2 . 35005 1 405 . 2 . 2 8 8 PHE HZ H 1 7.175088328 0.06827219181 . 1 . . . . B 87 PHE HZ . 35005 1 406 . 2 . 2 8 8 PHE CB C 13 38.66571753 0.02791036905 . 1 . . . . B 87 PHE CB . 35005 1 407 . 2 . 2 9 9 PRO HA H 1 4.391591573 0.001873583633 . 1 . . . . B 88 PRO HA . 35005 1 408 . 2 . 2 9 9 PRO HB3 H 1 2.212568307 0.003432494937 . 1 . . . . B 88 PRO HB3 . 35005 1 409 . 2 . 2 9 9 PRO HG2 H 1 1.914829403 0.007486918559 . 1 . . . . B 88 PRO HG2 . 35005 1 410 . 2 . 2 9 9 PRO HD2 H 1 3.746432229 0.003872490502 . 1 . . . . B 88 PRO HD2 . 35005 1 411 . 2 . 2 9 9 PRO HD3 H 1 3.39009697 0.00462945597 . 1 . . . . B 88 PRO HD3 . 35005 1 412 . 2 . 2 9 9 PRO CA C 13 63.43030903 . . 1 . . . . B 88 PRO CA . 35005 1 413 . 2 . 2 9 9 PRO CB C 13 35.71328563 . . 1 . . . . B 88 PRO CB . 35005 1 414 . 2 . 2 9 9 PRO CD C 13 50.66128681 . . 1 . . . . B 88 PRO CD . 35005 1 415 . 2 . 2 10 10 GLU H H 1 8.513170737 0.002963819428 . 1 . . . . B 89 GLU H . 35005 1 416 . 2 . 2 10 10 GLU HA H 1 4.196999853 0.004057305478 . 1 . . . . B 89 GLU HA . 35005 1 417 . 2 . 2 10 10 GLU HB2 H 1 1.901609602 0.002318466547 . 1 . . . . B 89 GLU HB2 . 35005 1 418 . 2 . 2 10 10 GLU HB3 H 1 1.995385817 0.002717852704 . 1 . . . . B 89 GLU HB3 . 35005 1 419 . 2 . 2 10 10 GLU HG3 H 1 2.229248387 0.005880574657 . 1 . . . . B 89 GLU HG3 . 35005 1 420 . 2 . 2 10 10 GLU CA C 13 57.02689962 . . 1 . . . . B 89 GLU CA . 35005 1 421 . 2 . 2 10 10 GLU CG C 13 36.37058688 . . 1 . . . . B 89 GLU CG . 35005 1 422 . 2 . 2 11 11 GLY H H 1 8.396061343 0.01303764346 . 1 . . . . B 90 GLY H . 35005 1 423 . 2 . 2 11 11 GLY HA2 H 1 3.849295605 0.0005626824572 . 2 . . . . B 90 GLY HA2 . 35005 1 424 . 2 . 2 11 11 GLY HA3 H 1 3.849295605 0.0005626824572 . 2 . . . . B 90 GLY HA3 . 35005 1 425 . 2 . 2 11 11 GLY CA C 13 45.07829782 . . 1 . . . . B 90 GLY CA . 35005 1 stop_ save_