data_35004 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35004 _Entry.Title ; PIN1 WW Domain Binding Mode with LYR-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. . . . 35004 2 M. Sun M. . . . 35004 3 H. Mott H. . . . 35004 4 P. Creixell P. . . . 35004 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Epistatic . 35004 PIN1 . 35004 'PROTEIN BINDING' . 35004 Phosphoserine . 35004 'WW Domain' . 35004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 35004 '15N chemical shifts' 30 35004 '1H chemical shifts' 299 35004 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 . 35004 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9RPN 'BMRB Entry Tracking System' 35004 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35004 _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. . . . 35004 1 2 M. Sun M. . . . 35004 1 3 C. Nuo C. . . . 35004 1 4 M. Ord M. . . . 35004 1 5 T. Augustin T. L. . . 35004 1 6 A. Li A. . . . 35004 1 7 N. Shah N. H. . . 35004 1 8 J. Rinehart J. . . . 35004 1 9 H. Mott H. . . . 35004 1 10 P. Creixell P. . . . 35004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35004 _Assembly.ID 1 _Assembly.Name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (E.C.5.2.1.8), LYR-tide LYRpSPPLP' _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 . . . . . . 35004 1 2 unit_2 2 $entity_2 B B yes . . . . . . 35004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35004 _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 35004 1 'Peptidyl-prolyl cis-trans isomerase Pin1' common 35004 1 'Rotamase Pin1' common 35004 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 . 35004 1 2 6 LYS . 35004 1 3 7 LEU . 35004 1 4 8 PRO . 35004 1 5 9 PRO . 35004 1 6 10 GLY . 35004 1 7 11 TRP . 35004 1 8 12 GLU . 35004 1 9 13 LYS . 35004 1 10 14 ARG . 35004 1 11 15 MET . 35004 1 12 16 SER . 35004 1 13 17 ARG . 35004 1 14 18 SER . 35004 1 15 19 SER . 35004 1 16 20 GLY . 35004 1 17 21 ARG . 35004 1 18 22 VAL . 35004 1 19 23 TYR . 35004 1 20 24 TYR . 35004 1 21 25 PHE . 35004 1 22 26 ASN . 35004 1 23 27 HIS . 35004 1 24 28 ILE . 35004 1 25 29 THR . 35004 1 26 30 ASN . 35004 1 27 31 ALA . 35004 1 28 32 SER . 35004 1 29 33 GLN . 35004 1 30 34 TRP . 35004 1 31 35 GLU . 35004 1 32 36 ARG . 35004 1 33 37 PRO . 35004 1 34 38 SER . 35004 1 35 39 GLY . 35004 1 36 40 ASN . 35004 1 37 41 SER . 35004 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 35004 1 . LYS 2 2 35004 1 . LEU 3 3 35004 1 . PRO 4 4 35004 1 . PRO 5 5 35004 1 . GLY 6 6 35004 1 . TRP 7 7 35004 1 . GLU 8 8 35004 1 . LYS 9 9 35004 1 . ARG 10 10 35004 1 . MET 11 11 35004 1 . SER 12 12 35004 1 . ARG 13 13 35004 1 . SER 14 14 35004 1 . SER 15 15 35004 1 . GLY 16 16 35004 1 . ARG 17 17 35004 1 . VAL 18 18 35004 1 . TYR 19 19 35004 1 . TYR 20 20 35004 1 . PHE 21 21 35004 1 . ASN 22 22 35004 1 . HIS 23 23 35004 1 . ILE 24 24 35004 1 . THR 25 25 35004 1 . ASN 26 26 35004 1 . ALA 27 27 35004 1 . SER 28 28 35004 1 . GLN 29 29 35004 1 . TRP 30 30 35004 1 . GLU 31 31 35004 1 . ARG 32 32 35004 1 . PRO 33 33 35004 1 . SER 34 34 35004 1 . GLY 35 35 35004 1 . ASN 36 36 35004 1 . SER 37 37 35004 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 35004 _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 ; XGLYRXPPLPGX ; _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 syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1161.249 _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 . 35004 2 2 81 GLY . 35004 2 3 82 LEU . 35004 2 4 83 TYR . 35004 2 5 84 ARG . 35004 2 6 85 SEP . 35004 2 7 86 PRO . 35004 2 8 87 PRO . 35004 2 9 88 LEU . 35004 2 10 89 PRO . 35004 2 11 90 GLY . 35004 2 12 91 NH2 . 35004 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 35004 2 . GLY 2 2 35004 2 . LEU 3 3 35004 2 . TYR 4 4 35004 2 . ARG 5 5 35004 2 . SEP 6 6 35004 2 . PRO 7 7 35004 2 . PRO 8 8 35004 2 . LEU 9 9 35004 2 . PRO 10 10 35004 2 . GLY 11 11 35004 2 . NH2 12 12 35004 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 35004 _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 . 35004 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 35004 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 35004 _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 . . . . . . . . . . 35004 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35004 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 35004 _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 35004 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 35004 ACE CC=O SMILES_CANONICAL CACTVS 3.341 35004 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35004 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 35004 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 35004 ACE O=CC SMILES ACDLabs 10.04 35004 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 35004 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35004 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 . 35004 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 35004 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 35004 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 35004 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 35004 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 35004 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 35004 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 . 35004 ACE 2 . SING C CH3 N N 2 . 35004 ACE 3 . SING C H N N 3 . 35004 ACE 4 . SING CH3 H1 N N 4 . 35004 ACE 5 . SING CH3 H2 N N 5 . 35004 ACE 6 . SING CH3 H3 N N 6 . 35004 ACE stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 35004 _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 35004 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 35004 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35004 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 35004 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 35004 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 35004 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 35004 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 35004 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 35004 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 . 35004 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 35004 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 35004 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 35004 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 35004 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 35004 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 35004 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 35004 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 35004 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 35004 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 35004 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 35004 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 35004 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 35004 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 35004 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 35004 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 35004 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 35004 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 35004 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 . 35004 SEP 2 . SING N H N N 2 . 35004 SEP 3 . SING N H2 N N 3 . 35004 SEP 4 . SING CA CB N N 4 . 35004 SEP 5 . SING CA C N N 5 . 35004 SEP 6 . SING CA HA N N 6 . 35004 SEP 7 . SING CB OG N N 7 . 35004 SEP 8 . SING CB HB2 N N 8 . 35004 SEP 9 . SING CB HB3 N N 9 . 35004 SEP 10 . SING OG P N N 10 . 35004 SEP 11 . DOUB C O N N 11 . 35004 SEP 12 . SING C OXT N N 12 . 35004 SEP 13 . SING OXT HXT N N 13 . 35004 SEP 14 . DOUB P O1P N N 14 . 35004 SEP 15 . SING P O2P N N 15 . 35004 SEP 16 . SING P O3P N N 16 . 35004 SEP 17 . SING O2P HOP2 N N 17 . 35004 SEP 18 . SING O3P HOP3 N N 18 . 35004 SEP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 35004 _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 35004 NH2 N SMILES ACDLabs 10.04 35004 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 35004 NH2 [NH2] SMILES CACTVS 3.341 35004 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 35004 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 35004 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35004 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 35004 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 . 35004 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 35004 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 35004 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 . 35004 NH2 2 . SING N HN2 N N 2 . 35004 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35004 _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 LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 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 . . . . 35004 1 2 'LYR-tide LYRpSPPLP' 'natural abundance' . . 2 $entity_2 . . 2000 . . uM . . . . 35004 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 35004 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35004 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 35004 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 35004 _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 35004 1 pH 7 . pH 35004 1 pressure 1 . atm 35004 1 temperature 298 . K 35004 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35004 _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' . . 35004 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35004 1 'peak picking' . 35004 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35004 _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' . . 35004 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35004 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35004 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 35004 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35004 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 35004 _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 35004 _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 . . . 35004 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 35004 _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 . . . . . . . . . . . . . . . . . 35004 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35004 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35004 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35004 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35004 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 35004 _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 . . . . . 35004 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35004 1 H 2 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.153506088 . . . . . 35004 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 35004 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 35004 _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' . . . 35004 1 2 '2D 1H-13C HSQC' . . . 35004 1 3 '2D 1H-1H TOCSY' . . . 35004 1 4 '2D DQF-COSY' . . . 35004 1 5 '2D 1H-15N HSQC' . . . 35004 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 3.863450688 0.007052332112 . 1 . . . . A 5 GLU HA . 35004 1 2 . 1 . 1 1 1 GLU HB2 H 1 1.975998777 0.01111714886 . 2 . . . . A 5 GLU HB2 . 35004 1 3 . 1 . 1 1 1 GLU HB3 H 1 1.975998777 0.01111714886 . 2 . . . . A 5 GLU HB3 . 35004 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.218713498 0.00280065379 . 2 . . . . A 5 GLU HG2 . 35004 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.218713498 0.00280065379 . 2 . . . . A 5 GLU HG3 . 35004 1 6 . 1 . 1 1 1 GLU CA C 13 55.7232781 . . 1 . . . . A 5 GLU CA . 35004 1 7 . 1 . 1 1 1 GLU CB C 13 31.15354405 . . 1 . . . . A 5 GLU CB . 35004 1 8 . 1 . 1 1 1 GLU CG C 13 35.69787331 . . 1 . . . . A 5 GLU CG . 35004 1 9 . 1 . 1 2 2 LYS HA H 1 4.328586868 0.01168409223 . 1 . . . . A 6 LYS HA . 35004 1 10 . 1 . 1 2 2 LYS HB2 H 1 1.765466477 0.007106788985 . 2 . . . . A 6 LYS HB2 . 35004 1 11 . 1 . 1 2 2 LYS HB3 H 1 1.765466477 0.007106788985 . 2 . . . . A 6 LYS HB3 . 35004 1 12 . 1 . 1 2 2 LYS HG2 H 1 1.390974866 0.0008576379008 . 2 . . . . A 6 LYS HG2 . 35004 1 13 . 1 . 1 2 2 LYS HG3 H 1 1.390974866 0.0008576379008 . 2 . . . . A 6 LYS HG3 . 35004 1 14 . 1 . 1 2 2 LYS HD2 H 1 1.643670633 0.003559180104 . 2 . . . . A 6 LYS HD2 . 35004 1 15 . 1 . 1 2 2 LYS HD3 H 1 1.643670633 0.003559180104 . 2 . . . . A 6 LYS HD3 . 35004 1 16 . 1 . 1 2 2 LYS HE2 H 1 2.95005251 0.00415177572 . 2 . . . . A 6 LYS HE2 . 35004 1 17 . 1 . 1 2 2 LYS HE3 H 1 2.95005251 0.00415177572 . 2 . . . . A 6 LYS HE3 . 35004 1 18 . 1 . 1 2 2 LYS CA C 13 56.35624442 . . 1 . . . . A 6 LYS CA . 35004 1 19 . 1 . 1 2 2 LYS CB C 13 33.06742544 . . 1 . . . . A 6 LYS CB . 35004 1 20 . 1 . 1 2 2 LYS CG C 13 24.58675983 . . 1 . . . . A 6 LYS CG . 35004 1 21 . 1 . 1 2 2 LYS CD C 13 29.2411108 . . 1 . . . . A 6 LYS CD . 35004 1 22 . 1 . 1 2 2 LYS CE C 13 42.09874312 . . 1 . . . . A 6 LYS CE . 35004 1 23 . 1 . 1 3 3 LEU H H 1 8.533269792 0.003924236291 . 1 . . . . A 7 LEU H . 35004 1 24 . 1 . 1 3 3 LEU HA H 1 4.564605014 0.004128810746 . 1 . . . . A 7 LEU HA . 35004 1 25 . 1 . 1 3 3 LEU HB2 H 1 1.354856152 0.01119850981 . 1 . . . . A 7 LEU HB2 . 35004 1 26 . 1 . 1 3 3 LEU HB3 H 1 1.751783539 0.01212543806 . 1 . . . . A 7 LEU HB3 . 35004 1 27 . 1 . 1 3 3 LEU HG H 1 1.75389028 0.004325983729 . 1 . . . . A 7 LEU HG . 35004 1 28 . 1 . 1 3 3 LEU HD11 H 1 0.7247008435 0.002423010031 . 1 . . . . A 7 LEU HD11 . 35004 1 29 . 1 . 1 3 3 LEU HD12 H 1 0.7247008435 0.002423010031 . 1 . . . . A 7 LEU HD12 . 35004 1 30 . 1 . 1 3 3 LEU HD13 H 1 0.7247008435 0.002423010031 . 1 . . . . A 7 LEU HD13 . 35004 1 31 . 1 . 1 3 3 LEU HD21 H 1 0.9933839437 0.001935877134 . 1 . . . . A 7 LEU HD21 . 35004 1 32 . 1 . 1 3 3 LEU HD22 H 1 0.9933839437 0.001935877134 . 1 . . . . A 7 LEU HD22 . 35004 1 33 . 1 . 1 3 3 LEU HD23 H 1 0.9933839437 0.001935877134 . 1 . . . . A 7 LEU HD23 . 35004 1 34 . 1 . 1 3 3 LEU CB C 13 42.45366036 0.04947827467 . 1 . . . . A 7 LEU CB . 35004 1 35 . 1 . 1 3 3 LEU CG C 13 26.99532487 . . 1 . . . . A 7 LEU CG . 35004 1 36 . 1 . 1 3 3 LEU CD1 C 13 23.573152 . . 1 . . . . A 7 LEU CD1 . 35004 1 37 . 1 . 1 3 3 LEU CD2 C 13 26.32170736 . . 1 . . . . A 7 LEU CD2 . 35004 1 38 . 1 . 1 3 3 LEU N N 15 125.8377374 . . 1 . . . . A 7 LEU N . 35004 1 39 . 1 . 1 4 4 PRO HA H 1 4.130219675 0.007743170223 . 1 . . . . A 8 PRO HA . 35004 1 40 . 1 . 1 4 4 PRO HB2 H 1 2.53405461 0.006514218599 . 1 . . . . A 8 PRO HB2 . 35004 1 41 . 1 . 1 4 4 PRO HB3 H 1 1.930479587 0.005629428071 . 1 . . . . A 8 PRO HB3 . 35004 1 42 . 1 . 1 4 4 PRO HG2 H 1 1.580861519 0.005806995976 . 1 . . . . A 8 PRO HG2 . 35004 1 43 . 1 . 1 4 4 PRO HG3 H 1 1.734461937 0.009219989546 . 1 . . . . A 8 PRO HG3 . 35004 1 44 . 1 . 1 4 4 PRO HD2 H 1 2.947635844 0.006941724032 . 1 . . . . A 8 PRO HD2 . 35004 1 45 . 1 . 1 4 4 PRO HD3 H 1 3.620645342 0.002043110497 . 1 . . . . A 8 PRO HD3 . 35004 1 46 . 1 . 1 4 4 PRO CB C 13 29.76836964 0.07561052011 . 1 . . . . A 8 PRO CB . 35004 1 47 . 1 . 1 4 4 PRO CG C 13 27.58094215 0.03885269165 . 1 . . . . A 8 PRO CG . 35004 1 48 . 1 . 1 4 4 PRO CD C 13 50.43129753 0.0296437846 . 1 . . . . A 8 PRO CD . 35004 1 49 . 1 . 1 5 5 PRO HA H 1 4.298212113 0.006278689095 . 1 . . . . A 9 PRO HA . 35004 1 50 . 1 . 1 5 5 PRO HB2 H 1 1.814142888 0.007933997236 . 1 . . . . A 9 PRO HB2 . 35004 1 51 . 1 . 1 5 5 PRO HB3 H 1 2.291110416 0.006578444258 . 1 . . . . A 9 PRO HB3 . 35004 1 52 . 1 . 1 5 5 PRO HG3 H 1 2.099605479 0.007737331792 . 1 . . . . A 9 PRO HG3 . 35004 1 53 . 1 . 1 5 5 PRO HD2 H 1 3.574739345 0.003740798836 . 1 . . . . A 9 PRO HD2 . 35004 1 54 . 1 . 1 5 5 PRO HD3 H 1 3.847048482 0.01018731314 . 1 . . . . A 9 PRO HD3 . 35004 1 55 . 1 . 1 5 5 PRO CA C 13 64.26325967 . . 1 . . . . A 9 PRO CA . 35004 1 56 . 1 . 1 5 5 PRO CB C 13 31.96470928 0.02923679352 . 1 . . . . A 9 PRO CB . 35004 1 57 . 1 . 1 5 5 PRO CG C 13 27.78178311 . . 1 . . . . A 9 PRO CG . 35004 1 58 . 1 . 1 5 5 PRO CD C 13 50.46253776 0.0143299158 . 1 . . . . A 9 PRO CD . 35004 1 59 . 1 . 1 6 6 GLY H H 1 8.665999501 0.008918097598 . 1 . . . . A 10 GLY H . 35004 1 60 . 1 . 1 6 6 GLY HA2 H 1 3.256610587 0.01415281665 . 1 . . . . A 10 GLY HA2 . 35004 1 61 . 1 . 1 6 6 GLY HA3 H 1 3.964476498 0.01523875466 . 1 . . . . A 10 GLY HA3 . 35004 1 62 . 1 . 1 6 6 GLY CA C 13 45.04426222 0.03018525713 . 1 . . . . A 10 GLY CA . 35004 1 63 . 1 . 1 6 6 GLY N N 15 112.1497876 . . 1 . . . . A 10 GLY N . 35004 1 64 . 1 . 1 7 7 TRP H H 1 7.313588112 0.003182500616 . 1 . . . . A 11 TRP H . 35004 1 65 . 1 . 1 7 7 TRP HA H 1 5.218090445 0.004771029053 . 1 . . . . A 11 TRP HA . 35004 1 66 . 1 . 1 7 7 TRP HB2 H 1 2.614070957 0.6179204448 . 1 . . . . A 11 TRP HB2 . 35004 1 67 . 1 . 1 7 7 TRP HB3 H 1 3.168979332 0.009566106439 . 1 . . . . A 11 TRP HB3 . 35004 1 68 . 1 . 1 7 7 TRP HD1 H 1 6.922389877 0.004105549404 . 1 . . . . A 11 TRP HD1 . 35004 1 69 . 1 . 1 7 7 TRP HE1 H 1 10.46337986 0.001234618936 . 1 . . . . A 11 TRP HE1 . 35004 1 70 . 1 . 1 7 7 TRP HE3 H 1 7.31822826 0.00627165389 . 1 . . . . A 11 TRP HE3 . 35004 1 71 . 1 . 1 7 7 TRP HZ2 H 1 7.373006681 0.01049066933 . 1 . . . . A 11 TRP HZ2 . 35004 1 72 . 1 . 1 7 7 TRP HZ3 H 1 6.838132075 0.003703327426 . 1 . . . . A 11 TRP HZ3 . 35004 1 73 . 1 . 1 7 7 TRP HH2 H 1 6.921949391 0.004724702373 . 1 . . . . A 11 TRP HH2 . 35004 1 74 . 1 . 1 7 7 TRP CA C 13 57.23317351 . . 1 . . . . A 11 TRP CA . 35004 1 75 . 1 . 1 7 7 TRP CB C 13 32.35770355 0.004626470698 . 1 . . . . A 11 TRP CB . 35004 1 76 . 1 . 1 7 7 TRP N N 15 117.8562638 . . 1 . . . . A 11 TRP N . 35004 1 77 . 1 . 1 7 7 TRP NE1 N 15 130.1278798 . . 1 . . . . A 11 TRP NE1 . 35004 1 78 . 1 . 1 8 8 GLU H H 1 9.755205684 0.01037752043 . 1 . . . . A 12 GLU H . 35004 1 79 . 1 . 1 8 8 GLU HA H 1 4.769916293 0.007237705255 . 1 . . . . A 12 GLU HA . 35004 1 80 . 1 . 1 8 8 GLU HB2 H 1 2.143220765 0.005463693516 . 1 . . . . A 12 GLU HB2 . 35004 1 81 . 1 . 1 8 8 GLU HB3 H 1 2.173703615 0.0176422666 . 1 . . . . A 12 GLU HB3 . 35004 1 82 . 1 . 1 8 8 GLU HG2 H 1 2.230247467 0.00806538616 . 1 . . . . A 12 GLU HG2 . 35004 1 83 . 1 . 1 8 8 GLU HG3 H 1 2.418704285 0.01313232937 . 1 . . . . A 12 GLU HG3 . 35004 1 84 . 1 . 1 8 8 GLU CB C 13 31.97994232 . . 1 . . . . A 12 GLU CB . 35004 1 85 . 1 . 1 8 8 GLU CG C 13 36.30184565 0.02224741588 . 1 . . . . A 12 GLU CG . 35004 1 86 . 1 . 1 8 8 GLU N N 15 121.4805776 . . 1 . . . . A 12 GLU N . 35004 1 87 . 1 . 1 9 9 LYS H H 1 8.755722634 0.006584510621 . 1 . . . . A 13 LYS H . 35004 1 88 . 1 . 1 9 9 LYS HA H 1 4.430617008 0.004552450461 . 1 . . . . A 13 LYS HA . 35004 1 89 . 1 . 1 9 9 LYS HB2 H 1 1.536827542 0.01229548782 . 1 . . . . A 13 LYS HB2 . 35004 1 90 . 1 . 1 9 9 LYS HB3 H 1 1.633241459 0.007572566693 . 1 . . . . A 13 LYS HB3 . 35004 1 91 . 1 . 1 9 9 LYS HG2 H 1 1.088970656 0.002207472474 . 2 . . . . A 13 LYS HG2 . 35004 1 92 . 1 . 1 9 9 LYS HG3 H 1 1.088970656 0.002207472474 . 2 . . . . A 13 LYS HG3 . 35004 1 93 . 1 . 1 9 9 LYS HE2 H 1 2.880961974 0.008729725284 . 1 . . . . A 13 LYS HE2 . 35004 1 94 . 1 . 1 9 9 LYS CB C 13 34.01944507 0.003171231718 . 1 . . . . A 13 LYS CB . 35004 1 95 . 1 . 1 9 9 LYS CG C 13 25.1762008 0.003236570718 . 1 . . . . A 13 LYS CG . 35004 1 96 . 1 . 1 9 9 LYS N N 15 125.3260994 . . 1 . . . . A 13 LYS N . 35004 1 97 . 1 . 1 10 10 ARG H H 1 8.633278213 0.01045964102 . 1 . . . . A 14 ARG H . 35004 1 98 . 1 . 1 10 10 ARG HA H 1 4.25029998 0.004516881685 . 1 . . . . A 14 ARG HA . 35004 1 99 . 1 . 1 10 10 ARG HB2 H 1 -0.02732153774 0.00534272449 . 1 . . . . A 14 ARG HB2 . 35004 1 100 . 1 . 1 10 10 ARG HB3 H 1 1.08116748 0.01601351569 . 1 . . . . A 14 ARG HB3 . 35004 1 101 . 1 . 1 10 10 ARG HG2 H 1 1.068901819 0.01126644523 . 1 . . . . A 14 ARG HG2 . 35004 1 102 . 1 . 1 10 10 ARG HG3 H 1 1.198917067 0.00887475454 . 1 . . . . A 14 ARG HG3 . 35004 1 103 . 1 . 1 10 10 ARG HD2 H 1 2.458358066 . . 1 . . . . A 14 ARG HD2 . 35004 1 104 . 1 . 1 10 10 ARG HD3 H 1 2.549616996 0.01308341668 . 1 . . . . A 14 ARG HD3 . 35004 1 105 . 1 . 1 10 10 ARG CB C 13 33.99578244 0.01058636472 . 1 . . . . A 14 ARG CB . 35004 1 106 . 1 . 1 10 10 ARG CG C 13 27.60551476 0.1269293127 . 1 . . . . A 14 ARG CG . 35004 1 107 . 1 . 1 10 10 ARG CD C 13 43.06687546 . . 1 . . . . A 14 ARG CD . 35004 1 108 . 1 . 1 10 10 ARG N N 15 126.6953509 . . 1 . . . . A 14 ARG N . 35004 1 109 . 1 . 1 11 11 MET H H 1 8.057605786 0.00135536642 . 1 . . . . A 15 MET H . 35004 1 110 . 1 . 1 11 11 MET HA H 1 4.807418624 0.006032307782 . 1 . . . . A 15 MET HA . 35004 1 111 . 1 . 1 11 11 MET HB3 H 1 1.750142982 0.005933590809 . 1 . . . . A 15 MET HB3 . 35004 1 112 . 1 . 1 11 11 MET HG2 H 1 2.218754406 0.007100602177 . 1 . . . . A 15 MET HG2 . 35004 1 113 . 1 . 1 11 11 MET HG3 H 1 2.370517634 0.004267556818 . 1 . . . . A 15 MET HG3 . 35004 1 114 . 1 . 1 11 11 MET HE1 H 1 1.906515745 . . 1 . . . . A 15 MET HE1 . 35004 1 115 . 1 . 1 11 11 MET HE2 H 1 1.906515745 . . 1 . . . . A 15 MET HE2 . 35004 1 116 . 1 . 1 11 11 MET HE3 H 1 1.906515745 . . 1 . . . . A 15 MET HE3 . 35004 1 117 . 1 . 1 11 11 MET CB C 13 33.99937584 . . 1 . . . . A 15 MET CB . 35004 1 118 . 1 . 1 11 11 MET CG C 13 31.84540393 0.0286794969 . 1 . . . . A 15 MET CG . 35004 1 119 . 1 . 1 11 11 MET N N 15 117.7434295 . . 1 . . . . A 15 MET N . 35004 1 120 . 1 . 1 12 12 SER H H 1 9.0248569 0.002081983604 . 1 . . . . A 16 SER H . 35004 1 121 . 1 . 1 12 12 SER HA H 1 5.008541578 0.00274664926 . 1 . . . . A 16 SER HA . 35004 1 122 . 1 . 1 12 12 SER HB3 H 1 4.300786641 0.006410784862 . 1 . . . . A 16 SER HB3 . 35004 1 123 . 1 . 1 12 12 SER CA C 13 57.73937512 . . 1 . . . . A 16 SER CA . 35004 1 124 . 1 . 1 12 12 SER CB C 13 62.04683164 . . 1 . . . . A 16 SER CB . 35004 1 125 . 1 . 1 12 12 SER N N 15 121.6637336 . . 1 . . . . A 16 SER N . 35004 1 126 . 1 . 1 13 13 ARG HA H 1 4.051523357 0.009494213154 . 1 . . . . A 17 ARG HA . 35004 1 127 . 1 . 1 13 13 ARG HB2 H 1 1.918722388 0.01251400933 . 2 . . . . A 17 ARG HB2 . 35004 1 128 . 1 . 1 13 13 ARG HB3 H 1 1.918722388 0.01251400933 . 2 . . . . A 17 ARG HB3 . 35004 1 129 . 1 . 1 13 13 ARG HG2 H 1 1.760062513 0.007320558229 . 2 . . . . A 17 ARG HG2 . 35004 1 130 . 1 . 1 13 13 ARG HG3 H 1 1.760062513 0.007320558229 . 2 . . . . A 17 ARG HG3 . 35004 1 131 . 1 . 1 13 13 ARG HD2 H 1 3.132768155 0.0121069469 . 2 . . . . A 17 ARG HD2 . 35004 1 132 . 1 . 1 13 13 ARG HD3 H 1 3.132768155 0.0121069469 . 2 . . . . A 17 ARG HD3 . 35004 1 133 . 1 . 1 13 13 ARG CA C 13 58.48837999 . . 1 . . . . A 17 ARG CA . 35004 1 134 . 1 . 1 13 13 ARG CB C 13 30.38747119 . . 1 . . . . A 17 ARG CB . 35004 1 135 . 1 . 1 13 13 ARG CG C 13 27.21509743 . . 1 . . . . A 17 ARG CG . 35004 1 136 . 1 . 1 13 13 ARG CD C 13 43.30160522 . . 1 . . . . A 17 ARG CD . 35004 1 137 . 1 . 1 14 14 SER HA H 1 4.306631055 0.007931385866 . 1 . . . . A 18 SER HA . 35004 1 138 . 1 . 1 14 14 SER HB2 H 1 3.849548969 0.002311532891 . 2 . . . . A 18 SER HB2 . 35004 1 139 . 1 . 1 14 14 SER HB3 H 1 3.849548969 0.002311532891 . 2 . . . . A 18 SER HB3 . 35004 1 140 . 1 . 1 14 14 SER CA C 13 60.34524757 . . 1 . . . . A 18 SER CA . 35004 1 141 . 1 . 1 14 14 SER CB C 13 63.3784257 . . 1 . . . . A 18 SER CB . 35004 1 142 . 1 . 1 15 15 SER HA H 1 4.677258682 0.01270801105 . 1 . . . . A 19 SER HA . 35004 1 143 . 1 . 1 15 15 SER HB2 H 1 3.776550648 0.02676069536 . 1 . . . . A 19 SER HB2 . 35004 1 144 . 1 . 1 15 15 SER HB3 H 1 3.887789025 0.01416139875 . 1 . . . . A 19 SER HB3 . 35004 1 145 . 1 . 1 15 15 SER CB C 13 66.5105216 0.04911871053 . 1 . . . . A 19 SER CB . 35004 1 146 . 1 . 1 16 16 GLY H H 1 7.932037594 0.002623487798 . 1 . . . . A 20 GLY H . 35004 1 147 . 1 . 1 16 16 GLY HA2 H 1 4.046049564 0.006268171853 . 1 . . . . A 20 GLY HA2 . 35004 1 148 . 1 . 1 16 16 GLY HA3 H 1 3.882317551 0.01087303798 . 1 . . . . A 20 GLY HA3 . 35004 1 149 . 1 . 1 16 16 GLY CA C 13 46.50828181 0.006114186295 . 1 . . . . A 20 GLY CA . 35004 1 150 . 1 . 1 16 16 GLY N N 15 112.7472653 . . 1 . . . . A 20 GLY N . 35004 1 151 . 1 . 1 17 17 ARG H H 1 7.460038522 0.002319717952 . 1 . . . . A 21 ARG H . 35004 1 152 . 1 . 1 17 17 ARG HA H 1 4.437833897 0.00320609897 . 1 . . . . A 21 ARG HA . 35004 1 153 . 1 . 1 17 17 ARG HB2 H 1 1.699302836 0.002011462192 . 1 . . . . A 21 ARG HB2 . 35004 1 154 . 1 . 1 17 17 ARG HB3 H 1 1.912771834 0.009732248088 . 1 . . . . A 21 ARG HB3 . 35004 1 155 . 1 . 1 17 17 ARG HG2 H 1 1.699099091 0.002302565953 . 1 . . . . A 21 ARG HG2 . 35004 1 156 . 1 . 1 17 17 ARG HG3 H 1 1.577535658 0.00642547183 . 1 . . . . A 21 ARG HG3 . 35004 1 157 . 1 . 1 17 17 ARG HD2 H 1 2.496323487 0.0122039952 . 1 . . . . A 21 ARG HD2 . 35004 1 158 . 1 . 1 17 17 ARG HD3 H 1 2.746240612 0.007350670967 . 1 . . . . A 21 ARG HD3 . 35004 1 159 . 1 . 1 17 17 ARG CA C 13 55.89620041 . . 1 . . . . A 21 ARG CA . 35004 1 160 . 1 . 1 17 17 ARG CB C 13 33.02798137 0.005031657069 . 1 . . . . A 21 ARG CB . 35004 1 161 . 1 . 1 17 17 ARG CG C 13 27.09886582 0.007606820977 . 1 . . . . A 21 ARG CG . 35004 1 162 . 1 . 1 17 17 ARG CD C 13 43.45047349 . . 1 . . . . A 21 ARG CD . 35004 1 163 . 1 . 1 17 17 ARG N N 15 119.5272478 . . 1 . . . . A 21 ARG N . 35004 1 164 . 1 . 1 18 18 VAL H H 1 8.387602997 0.001901507449 . 1 . . . . A 22 VAL H . 35004 1 165 . 1 . 1 18 18 VAL HA H 1 4.630172463 0.003955159893 . 1 . . . . A 22 VAL HA . 35004 1 166 . 1 . 1 18 18 VAL HB H 1 1.901357305 0.00376122011 . 1 . . . . A 22 VAL HB . 35004 1 167 . 1 . 1 18 18 VAL HG11 H 1 0.7213573848 0.005363359496 . 1 . . . . A 22 VAL HG11 . 35004 1 168 . 1 . 1 18 18 VAL HG12 H 1 0.7213573848 0.005363359496 . 1 . . . . A 22 VAL HG12 . 35004 1 169 . 1 . 1 18 18 VAL HG13 H 1 0.7213573848 0.005363359496 . 1 . . . . A 22 VAL HG13 . 35004 1 170 . 1 . 1 18 18 VAL HG21 H 1 0.939966534 0.004531275371 . 1 . . . . A 22 VAL HG21 . 35004 1 171 . 1 . 1 18 18 VAL HG22 H 1 0.939966534 0.004531275371 . 1 . . . . A 22 VAL HG22 . 35004 1 172 . 1 . 1 18 18 VAL HG23 H 1 0.939966534 0.004531275371 . 1 . . . . A 22 VAL HG23 . 35004 1 173 . 1 . 1 18 18 VAL CA C 13 62.32605823 . . 1 . . . . A 22 VAL CA . 35004 1 174 . 1 . 1 18 18 VAL CB C 13 31.9164753 . . 1 . . . . A 22 VAL CB . 35004 1 175 . 1 . 1 18 18 VAL CG1 C 13 21.75516767 0.1665955813 . 1 . . . . A 22 VAL CG1 . 35004 1 176 . 1 . 1 18 18 VAL N N 15 124.2191022 . . 1 . . . . A 22 VAL N . 35004 1 177 . 1 . 1 19 19 TYR H H 1 8.617964549 0.005628090574 . 1 . . . . A 23 TYR H . 35004 1 178 . 1 . 1 19 19 TYR HA H 1 4.819572078 0.003990673171 . 1 . . . . A 23 TYR HA . 35004 1 179 . 1 . 1 19 19 TYR HB2 H 1 2.371360164 0.006955558363 . 1 . . . . A 23 TYR HB2 . 35004 1 180 . 1 . 1 19 19 TYR HB3 H 1 2.65309233 0.007554180229 . 1 . . . . A 23 TYR HB3 . 35004 1 181 . 1 . 1 19 19 TYR HD1 H 1 6.7463474 0.006984520024 . 3 . . . . A 23 TYR HD1 . 35004 1 182 . 1 . 1 19 19 TYR HD2 H 1 6.7463474 0.006984520024 . 3 . . . . A 23 TYR HD2 . 35004 1 183 . 1 . 1 19 19 TYR HE1 H 1 6.358160743 0.003283391102 . 3 . . . . A 23 TYR HE1 . 35004 1 184 . 1 . 1 19 19 TYR HE2 H 1 6.358160743 0.003283391102 . 3 . . . . A 23 TYR HE2 . 35004 1 185 . 1 . 1 19 19 TYR CB C 13 39.79510045 0.002898457245 . 1 . . . . A 23 TYR CB . 35004 1 186 . 1 . 1 19 19 TYR N N 15 121.5383445 . . 1 . . . . A 23 TYR N . 35004 1 187 . 1 . 1 20 20 TYR H H 1 8.871114349 0.005228938078 . 1 . . . . A 24 TYR H . 35004 1 188 . 1 . 1 20 20 TYR HA H 1 5.20563922 0.003803153229 . 1 . . . . A 24 TYR HA . 35004 1 189 . 1 . 1 20 20 TYR HB2 H 1 2.877156267 0.01068545482 . 1 . . . . A 24 TYR HB2 . 35004 1 190 . 1 . 1 20 20 TYR HB3 H 1 2.607143662 0.002421658441 . 1 . . . . A 24 TYR HB3 . 35004 1 191 . 1 . 1 20 20 TYR HD1 H 1 6.749315594 0.006456532871 . 3 . . . . A 24 TYR HD1 . 35004 1 192 . 1 . 1 20 20 TYR HD2 H 1 6.749315594 0.006456532871 . 3 . . . . A 24 TYR HD2 . 35004 1 193 . 1 . 1 20 20 TYR HE1 H 1 6.684762674 0.003196762332 . 3 . . . . A 24 TYR HE1 . 35004 1 194 . 1 . 1 20 20 TYR HE2 H 1 6.684762674 0.003196762332 . 3 . . . . A 24 TYR HE2 . 35004 1 195 . 1 . 1 20 20 TYR CA C 13 57.23317351 . . 1 . . . . A 24 TYR CA . 35004 1 196 . 1 . 1 20 20 TYR CB C 13 41.52334543 0.0228914827 . 1 . . . . A 24 TYR CB . 35004 1 197 . 1 . 1 20 20 TYR N N 15 117.2389467 . . 1 . . . . A 24 TYR N . 35004 1 198 . 1 . 1 21 21 PHE H H 1 9.396918704 0.004620712573 . 1 . . . . A 25 PHE H . 35004 1 199 . 1 . 1 21 21 PHE HA H 1 5.500657713 0.00614929607 . 1 . . . . A 25 PHE HA . 35004 1 200 . 1 . 1 21 21 PHE HB2 H 1 2.555764238 0.003074141625 . 1 . . . . A 25 PHE HB2 . 35004 1 201 . 1 . 1 21 21 PHE HB3 H 1 2.849773208 0.01129399089 . 1 . . . . A 25 PHE HB3 . 35004 1 202 . 1 . 1 21 21 PHE HD1 H 1 6.832998276 0.002679021691 . 3 . . . . A 25 PHE HD1 . 35004 1 203 . 1 . 1 21 21 PHE HD2 H 1 6.832998276 0.002679021691 . 3 . . . . A 25 PHE HD2 . 35004 1 204 . 1 . 1 21 21 PHE HE1 H 1 6.880441278 0.006284274021 . 3 . . . . A 25 PHE HE1 . 35004 1 205 . 1 . 1 21 21 PHE HE2 H 1 6.880441278 0.006284274021 . 3 . . . . A 25 PHE HE2 . 35004 1 206 . 1 . 1 21 21 PHE HZ H 1 7.132354933 0.00358713164 . 1 . . . . A 25 PHE HZ . 35004 1 207 . 1 . 1 21 21 PHE N N 15 125.4769233 . . 1 . . . . A 25 PHE N . 35004 1 208 . 1 . 1 22 22 ASN H H 1 8.066892809 0.002089353573 . 1 . . . . A 26 ASN H . 35004 1 209 . 1 . 1 22 22 ASN HA H 1 4.317452403 0.0157651935 . 1 . . . . A 26 ASN HA . 35004 1 210 . 1 . 1 22 22 ASN HB2 H 1 1.919354503 0.008460758084 . 1 . . . . A 26 ASN HB2 . 35004 1 211 . 1 . 1 22 22 ASN HB3 H 1 -0.7043832108 0.005943018879 . 1 . . . . A 26 ASN HB3 . 35004 1 212 . 1 . 1 22 22 ASN HD21 H 1 4.130900276 0.01207095262 . 1 . . . . A 26 ASN HD21 . 35004 1 213 . 1 . 1 22 22 ASN HD22 H 1 6.434898897 0.001649152046 . 1 . . . . A 26 ASN HD22 . 35004 1 214 . 1 . 1 22 22 ASN CA C 13 52.95287903 . . 1 . . . . A 26 ASN CA . 35004 1 215 . 1 . 1 22 22 ASN CB C 13 38.13994621 0.006663504118 . 1 . . . . A 26 ASN CB . 35004 1 216 . 1 . 1 23 23 HIS H H 1 8.144627823 0.003897917485 . 1 . . . . A 27 HIS H . 35004 1 217 . 1 . 1 23 23 HIS HA H 1 4.024570682 0.01211602778 . 1 . . . . A 27 HIS HA . 35004 1 218 . 1 . 1 23 23 HIS HB2 H 1 3.190747839 0.00900434664 . 1 . . . . A 27 HIS HB2 . 35004 1 219 . 1 . 1 23 23 HIS HB3 H 1 2.995151971 0.01188169542 . 1 . . . . A 27 HIS HB3 . 35004 1 220 . 1 . 1 23 23 HIS HD2 H 1 6.931526476 0.007391287418 . 1 . . . . A 27 HIS HD2 . 35004 1 221 . 1 . 1 23 23 HIS HE1 H 1 7.795594814 0.001522661023 . 1 . . . . A 27 HIS HE1 . 35004 1 222 . 1 . 1 23 23 HIS CA C 13 55.03662478 . . 1 . . . . A 27 HIS CA . 35004 1 223 . 1 . 1 23 23 HIS CB C 13 30.00682669 0.06280202775 . 1 . . . . A 27 HIS CB . 35004 1 224 . 1 . 1 23 23 HIS N N 15 121.6787353 . . 1 . . . . A 27 HIS N . 35004 1 225 . 1 . 1 24 24 ILE H H 1 8.2152586 0.005430529883 . 1 . . . . A 28 ILE H . 35004 1 226 . 1 . 1 24 24 ILE HA H 1 3.774284218 0.01111978272 . 1 . . . . A 28 ILE HA . 35004 1 227 . 1 . 1 24 24 ILE HB H 1 1.914506947 0.008324943967 . 1 . . . . A 28 ILE HB . 35004 1 228 . 1 . 1 24 24 ILE HG12 H 1 1.23145098 0.006461093104 . 1 . . . . A 28 ILE HG12 . 35004 1 229 . 1 . 1 24 24 ILE HG13 H 1 0.9251623616 0.00597204543 . 1 . . . . A 28 ILE HG13 . 35004 1 230 . 1 . 1 24 24 ILE HG21 H 1 0.7072536743 0.008065907027 . 1 . . . . A 28 ILE HG21 . 35004 1 231 . 1 . 1 24 24 ILE HG22 H 1 0.7072536743 0.008065907027 . 1 . . . . A 28 ILE HG22 . 35004 1 232 . 1 . 1 24 24 ILE HG23 H 1 0.7072536743 0.008065907027 . 1 . . . . A 28 ILE HG23 . 35004 1 233 . 1 . 1 24 24 ILE HD11 H 1 0.6589932831 0.003930836659 . 1 . . . . A 28 ILE HD11 . 35004 1 234 . 1 . 1 24 24 ILE HD12 H 1 0.6589932831 0.003930836659 . 1 . . . . A 28 ILE HD12 . 35004 1 235 . 1 . 1 24 24 ILE HD13 H 1 0.6589932831 0.003930836659 . 1 . . . . A 28 ILE HD13 . 35004 1 236 . 1 . 1 24 24 ILE CA C 13 63.42966987 . . 1 . . . . A 28 ILE CA . 35004 1 237 . 1 . 1 24 24 ILE CB C 13 37.17081834 . . 1 . . . . A 28 ILE CB . 35004 1 238 . 1 . 1 24 24 ILE CG1 C 13 27.98112371 0.01504646321 . 1 . . . . A 28 ILE CG1 . 35004 1 239 . 1 . 1 24 24 ILE CG2 C 13 17.05197512 . . 1 . . . . A 28 ILE CG2 . 35004 1 240 . 1 . 1 24 24 ILE CD1 C 13 12.12511326 . . 1 . . . . A 28 ILE CD1 . 35004 1 241 . 1 . 1 24 24 ILE N N 15 121.9346767 . . 1 . . . . A 28 ILE N . 35004 1 242 . 1 . 1 25 25 THR H H 1 7.257528943 0.003124378507 . 1 . . . . A 29 THR H . 35004 1 243 . 1 . 1 25 25 THR HA H 1 4.013149554 0.007164694468 . 1 . . . . A 29 THR HA . 35004 1 244 . 1 . 1 25 25 THR HB H 1 4.148883138 0.007157587195 . 1 . . . . A 29 THR HB . 35004 1 245 . 1 . 1 25 25 THR HG21 H 1 0.8595082755 0.001425231987 . 1 . . . . A 29 THR HG21 . 35004 1 246 . 1 . 1 25 25 THR HG22 H 1 0.8595082755 0.001425231987 . 1 . . . . A 29 THR HG22 . 35004 1 247 . 1 . 1 25 25 THR HG23 H 1 0.8595082755 0.001425231987 . 1 . . . . A 29 THR HG23 . 35004 1 248 . 1 . 1 25 25 THR CA C 13 61.26600657 . . 1 . . . . A 29 THR CA . 35004 1 249 . 1 . 1 25 25 THR CB C 13 70.00866868 . . 1 . . . . A 29 THR CB . 35004 1 250 . 1 . 1 25 25 THR CG2 C 13 21.22246377 . . 1 . . . . A 29 THR CG2 . 35004 1 251 . 1 . 1 25 25 THR N N 15 108.2047339 . . 1 . . . . A 29 THR N . 35004 1 252 . 1 . 1 26 26 ASN H H 1 7.934728902 0.002462016889 . 1 . . . . A 30 ASN H . 35004 1 253 . 1 . 1 26 26 ASN HA H 1 4.032806746 0.01038380808 . 1 . . . . A 30 ASN HA . 35004 1 254 . 1 . 1 26 26 ASN HB2 H 1 2.830039544 0.008943733661 . 1 . . . . A 30 ASN HB2 . 35004 1 255 . 1 . 1 26 26 ASN HB3 H 1 2.962043087 0.009028859469 . 1 . . . . A 30 ASN HB3 . 35004 1 256 . 1 . 1 26 26 ASN HD21 H 1 6.649256813 0.001557253127 . 1 . . . . A 30 ASN HD21 . 35004 1 257 . 1 . 1 26 26 ASN HD22 H 1 7.231374737 0.0004094115621 . 1 . . . . A 30 ASN HD22 . 35004 1 258 . 1 . 1 26 26 ASN CA C 13 57.72165929 . . 1 . . . . A 30 ASN CA . 35004 1 259 . 1 . 1 26 26 ASN CB C 13 37.36767912 0.01830334592 . 1 . . . . A 30 ASN CB . 35004 1 260 . 1 . 1 26 26 ASN N N 15 118.4835337 . . 1 . . . . A 30 ASN N . 35004 1 261 . 1 . 1 27 27 ALA H H 1 7.008735417 0.002262403843 . 1 . . . . A 31 ALA H . 35004 1 262 . 1 . 1 27 27 ALA HA H 1 4.339403014 0.002238693022 . 1 . . . . A 31 ALA HA . 35004 1 263 . 1 . 1 27 27 ALA HB1 H 1 1.146484003 0.001530137874 . 1 . . . . A 31 ALA HB1 . 35004 1 264 . 1 . 1 27 27 ALA HB2 H 1 1.146484003 0.001530137874 . 1 . . . . A 31 ALA HB2 . 35004 1 265 . 1 . 1 27 27 ALA HB3 H 1 1.146484003 0.001530137874 . 1 . . . . A 31 ALA HB3 . 35004 1 266 . 1 . 1 27 27 ALA CA C 13 52.05742176 . . 1 . . . . A 31 ALA CA . 35004 1 267 . 1 . 1 27 27 ALA CB C 13 20.83094737 . . 1 . . . . A 31 ALA CB . 35004 1 268 . 1 . 1 27 27 ALA N N 15 121.8537509 . . 1 . . . . A 31 ALA N . 35004 1 269 . 1 . 1 28 28 SER H H 1 8.123917933 0.005686192912 . 1 . . . . A 32 SER H . 35004 1 270 . 1 . 1 28 28 SER HA H 1 5.870673354 0.004215341466 . 1 . . . . A 32 SER HA . 35004 1 271 . 1 . 1 28 28 SER HB2 H 1 3.743690821 0.006755821929 . 1 . . . . A 32 SER HB2 . 35004 1 272 . 1 . 1 28 28 SER HB3 H 1 3.847280325 0.005392748895 . 1 . . . . A 32 SER HB3 . 35004 1 273 . 1 . 1 28 28 SER CA C 13 56.37426251 . . 1 . . . . A 32 SER CA . 35004 1 274 . 1 . 1 28 28 SER CB C 13 66.81849098 0.007558823955 . 1 . . . . A 32 SER CB . 35004 1 275 . 1 . 1 28 28 SER N N 15 112.6831791 . . 1 . . . . A 32 SER N . 35004 1 276 . 1 . 1 29 29 GLN H H 1 9.342056868 0.002543954818 . 1 . . . . A 33 GLN H . 35004 1 277 . 1 . 1 29 29 GLN HA H 1 4.823450189 0.002593512621 . 1 . . . . A 33 GLN HA . 35004 1 278 . 1 . 1 29 29 GLN HB2 H 1 2.445713789 0.008942515554 . 1 . . . . A 33 GLN HB2 . 35004 1 279 . 1 . 1 29 29 GLN HB3 H 1 2.654950967 0.003088021341 . 1 . . . . A 33 GLN HB3 . 35004 1 280 . 1 . 1 29 29 GLN HG2 H 1 2.175894173 0.007982691778 . 2 . . . . A 33 GLN HG2 . 35004 1 281 . 1 . 1 29 29 GLN HG3 H 1 2.175894173 0.007982691778 . 2 . . . . A 33 GLN HG3 . 35004 1 282 . 1 . 1 29 29 GLN HE21 H 1 6.596128831 0.001899017005 . 1 . . . . A 33 GLN HE21 . 35004 1 283 . 1 . 1 29 29 GLN HE22 H 1 7.396457259 0.002290705104 . 1 . . . . A 33 GLN HE22 . 35004 1 284 . 1 . 1 29 29 GLN CB C 13 31.8716411 0.1509037652 . 1 . . . . A 33 GLN CB . 35004 1 285 . 1 . 1 29 29 GLN CG C 13 34.609375 . . 1 . . . . A 33 GLN CG . 35004 1 286 . 1 . 1 29 29 GLN N N 15 117.120884 . . 1 . . . . A 33 GLN N . 35004 1 287 . 1 . 1 30 30 TRP H H 1 8.72703508 0.00691387653 . 1 . . . . A 34 TRP H . 35004 1 288 . 1 . 1 30 30 TRP HA H 1 4.826211256 0.008457298609 . 1 . . . . A 34 TRP HA . 35004 1 289 . 1 . 1 30 30 TRP HB2 H 1 3.091772467 0.004831985856 . 1 . . . . A 34 TRP HB2 . 35004 1 290 . 1 . 1 30 30 TRP HB3 H 1 3.52345245 0.00975949112 . 1 . . . . A 34 TRP HB3 . 35004 1 291 . 1 . 1 30 30 TRP HD1 H 1 7.395188876 0.006335607613 . 1 . . . . A 34 TRP HD1 . 35004 1 292 . 1 . 1 30 30 TRP HE1 H 1 9.646226912 0.001661283602 . 1 . . . . A 34 TRP HE1 . 35004 1 293 . 1 . 1 30 30 TRP HE3 H 1 8.142736737 0.00825231523 . 1 . . . . A 34 TRP HE3 . 35004 1 294 . 1 . 1 30 30 TRP HZ2 H 1 7.271760579 0.005438343883 . 1 . . . . A 34 TRP HZ2 . 35004 1 295 . 1 . 1 30 30 TRP HZ3 H 1 6.886476972 0.007644167731 . 1 . . . . A 34 TRP HZ3 . 35004 1 296 . 1 . 1 30 30 TRP HH2 H 1 7.061377481 0.005035933516 . 1 . . . . A 34 TRP HH2 . 35004 1 297 . 1 . 1 30 30 TRP CB C 13 30.73645038 0.01372242909 . 1 . . . . A 34 TRP CB . 35004 1 298 . 1 . 1 30 30 TRP N N 15 121.8930037 . . 1 . . . . A 34 TRP N . 35004 1 299 . 1 . 1 30 30 TRP NE1 N 15 129.497583 . . 1 . . . . A 34 TRP NE1 . 35004 1 300 . 1 . 1 31 31 GLU H H 1 8.12433101 0.006551962052 . 1 . . . . A 35 GLU H . 35004 1 301 . 1 . 1 31 31 GLU HA H 1 4.287157867 0.008972595489 . 1 . . . . A 35 GLU HA . 35004 1 302 . 1 . 1 31 31 GLU HB2 H 1 1.785145054 0.005398691502 . 1 . . . . A 35 GLU HB2 . 35004 1 303 . 1 . 1 31 31 GLU HB3 H 1 1.85131555 0.003753021891 . 1 . . . . A 35 GLU HB3 . 35004 1 304 . 1 . 1 31 31 GLU HG2 H 1 2.198405055 0.005976768306 . 1 . . . . A 35 GLU HG2 . 35004 1 305 . 1 . 1 31 31 GLU HG3 H 1 2.296592615 0.007664638301 . 1 . . . . A 35 GLU HG3 . 35004 1 306 . 1 . 1 31 31 GLU CA C 13 56.37945937 . . 1 . . . . A 35 GLU CA . 35004 1 307 . 1 . 1 31 31 GLU CB C 13 30.05019036 0.0156412973 . 1 . . . . A 35 GLU CB . 35004 1 308 . 1 . 1 31 31 GLU CG C 13 36.52774811 0.003631591797 . 1 . . . . A 35 GLU CG . 35004 1 309 . 1 . 1 31 31 GLU N N 15 117.3874712 . . 1 . . . . A 35 GLU N . 35004 1 310 . 1 . 1 32 32 ARG H H 1 8.397130814 0.002217529814 . 1 . . . . A 36 ARG H . 35004 1 311 . 1 . 1 32 32 ARG HA H 1 2.662037757 0.004116666958 . 1 . . . . A 36 ARG HA . 35004 1 312 . 1 . 1 32 32 ARG HB2 H 1 1.314721687 0.004469603103 . 1 . . . . A 36 ARG HB2 . 35004 1 313 . 1 . 1 32 32 ARG HG2 H 1 0.8723005731 0.008128467543 . 1 . . . . A 36 ARG HG2 . 35004 1 314 . 1 . 1 32 32 ARG HG3 H 1 1.145857137 0.005880494374 . 1 . . . . A 36 ARG HG3 . 35004 1 315 . 1 . 1 32 32 ARG HD2 H 1 2.948313772 0.01032688186 . 1 . . . . A 36 ARG HD2 . 35004 1 316 . 1 . 1 32 32 ARG CA C 13 54.2018201 . . 1 . . . . A 36 ARG CA . 35004 1 317 . 1 . 1 32 32 ARG CB C 13 29.97288314 . . 1 . . . . A 36 ARG CB . 35004 1 318 . 1 . 1 32 32 ARG CG C 13 26.9665235 0.005813071808 . 1 . . . . A 36 ARG CG . 35004 1 319 . 1 . 1 32 32 ARG CD C 13 43.51299148 . . 1 . . . . A 36 ARG CD . 35004 1 320 . 1 . 1 32 32 ARG N N 15 125.6015172 . . 1 . . . . A 36 ARG N . 35004 1 321 . 1 . 1 33 33 PRO HA H 1 3.795871378 0.002770151418 . 1 . . . . A 37 PRO HA . 35004 1 322 . 1 . 1 33 33 PRO HB2 H 1 0.6070485699 0.005151766052 . 1 . . . . A 37 PRO HB2 . 35004 1 323 . 1 . 1 33 33 PRO HB3 H 1 0.7576853436 0.01195449433 . 1 . . . . A 37 PRO HB3 . 35004 1 324 . 1 . 1 33 33 PRO HG2 H 1 -0.1741265102 0.00332004079 . 1 . . . . A 37 PRO HG2 . 35004 1 325 . 1 . 1 33 33 PRO HG3 H 1 0.4606659838 0.007108355288 . 1 . . . . A 37 PRO HG3 . 35004 1 326 . 1 . 1 33 33 PRO HD2 H 1 2.363930156 0.006739735788 . 1 . . . . A 37 PRO HD2 . 35004 1 327 . 1 . 1 33 33 PRO HD3 H 1 2.188799167 0.006383368222 . 1 . . . . A 37 PRO HD3 . 35004 1 328 . 1 . 1 33 33 PRO CA C 13 62.00005054 . . 1 . . . . A 37 PRO CA . 35004 1 329 . 1 . 1 33 33 PRO CB C 13 31.22173059 0.002531746943 . 1 . . . . A 37 PRO CB . 35004 1 330 . 1 . 1 33 33 PRO CG C 13 25.72133437 0.01995536388 . 1 . . . . A 37 PRO CG . 35004 1 331 . 1 . 1 33 33 PRO CD C 13 49.99499089 0.005426645106 . 1 . . . . A 37 PRO CD . 35004 1 332 . 1 . 1 34 34 SER H H 1 8.036593258 0.001524655412 . 1 . . . . A 38 SER H . 35004 1 333 . 1 . 1 34 34 SER HA H 1 4.249946789 0.007490518775 . 1 . . . . A 38 SER HA . 35004 1 334 . 1 . 1 34 34 SER HB2 H 1 3.638156828 0.008434693688 . 1 . . . . A 38 SER HB2 . 35004 1 335 . 1 . 1 34 34 SER HB3 H 1 3.730426583 0.007299257419 . 1 . . . . A 38 SER HB3 . 35004 1 336 . 1 . 1 34 34 SER CA C 13 57.68420855 . . 1 . . . . A 38 SER CA . 35004 1 337 . 1 . 1 34 34 SER CB C 13 64.59288213 0.01133720326 . 1 . . . . A 38 SER CB . 35004 1 338 . 1 . 1 34 34 SER N N 15 115.796391 . . 1 . . . . A 38 SER N . 35004 1 339 . 1 . 1 35 35 GLY H H 1 8.401376594 0.0139992861 . 1 . . . . A 39 GLY H . 35004 1 340 . 1 . 1 35 35 GLY HA2 H 1 3.903879019 0.006280314257 . 1 . . . . A 39 GLY HA2 . 35004 1 341 . 1 . 1 35 35 GLY CA C 13 45.34689421 . . 1 . . . . A 39 GLY CA . 35004 1 342 . 1 . 1 35 35 GLY N N 15 111.1170684 . . 1 . . . . A 39 GLY N . 35004 1 343 . 1 . 1 36 36 ASN HA H 1 4.739011184 0.01106635732 . 1 . . . . A 40 ASN HA . 35004 1 344 . 1 . 1 36 36 ASN HB2 H 1 2.646722181 0.005814136106 . 1 . . . . A 40 ASN HB2 . 35004 1 345 . 1 . 1 36 36 ASN HB3 H 1 2.792251583 0.01373767674 . 1 . . . . A 40 ASN HB3 . 35004 1 346 . 1 . 1 36 36 ASN HD21 H 1 6.838486109 0.0007610863247 . 1 . . . . A 40 ASN HD21 . 35004 1 347 . 1 . 1 36 36 ASN HD22 H 1 7.537748087 0.0002775973694 . 1 . . . . A 40 ASN HD22 . 35004 1 348 . 1 . 1 36 36 ASN CB C 13 39.35641294 0.008986523826 . 1 . . . . A 40 ASN CB . 35004 1 349 . 1 . 1 37 37 SER H H 1 7.867435595 0.001099368689 . 1 . . . . A 41 SER H . 35004 1 350 . 1 . 1 37 37 SER HA H 1 4.199145736 0.0005403026485 . 1 . . . . A 41 SER HA . 35004 1 351 . 1 . 1 37 37 SER HB3 H 1 3.786774078 0.01519071783 . 1 . . . . A 41 SER HB3 . 35004 1 352 . 1 . 1 37 37 SER CA C 13 60.19212873 . . 1 . . . . A 41 SER CA . 35004 1 353 . 1 . 1 37 37 SER CB C 13 64.87519567 . . 1 . . . . A 41 SER CB . 35004 1 354 . 1 . 1 37 37 SER N N 15 121.7818723 . . 1 . . . . A 41 SER N . 35004 1 355 . 2 . 2 2 2 GLY H H 1 8.208144654 0.02247810419 . 1 . . . . B 81 GLY H . 35004 1 356 . 2 . 2 2 2 GLY HA2 H 1 3.793369323 0.005922054504 . 1 . . . . B 81 GLY HA2 . 35004 1 357 . 2 . 2 2 2 GLY CA C 13 45.33062734 . . 1 . . . . B 81 GLY CA . 35004 1 358 . 2 . 2 3 3 LEU H H 1 8.03111012 0.007507117733 . 1 . . . . B 82 LEU H . 35004 1 359 . 2 . 2 3 3 LEU HA H 1 4.166825746 0.01047049998 . 1 . . . . B 82 LEU HA . 35004 1 360 . 2 . 2 3 3 LEU HB2 H 1 1.295658474 0.005229005342 . 1 . . . . B 82 LEU HB2 . 35004 1 361 . 2 . 2 3 3 LEU HB3 H 1 1.374853322 0.008281226478 . 1 . . . . B 82 LEU HB3 . 35004 1 362 . 2 . 2 3 3 LEU HD11 H 1 0.7223383453 0.008915431326 . 1 . . . . B 82 LEU HD11 . 35004 1 363 . 2 . 2 3 3 LEU HD12 H 1 0.7223383453 0.008915431326 . 1 . . . . B 82 LEU HD12 . 35004 1 364 . 2 . 2 3 3 LEU HD13 H 1 0.7223383453 0.008915431326 . 1 . . . . B 82 LEU HD13 . 35004 1 365 . 2 . 2 3 3 LEU HD21 H 1 0.7928881823 0.005421563179 . 1 . . . . B 82 LEU HD21 . 35004 1 366 . 2 . 2 3 3 LEU HD22 H 1 0.7928881823 0.005421563179 . 1 . . . . B 82 LEU HD22 . 35004 1 367 . 2 . 2 3 3 LEU HD23 H 1 0.7928881823 0.005421563179 . 1 . . . . B 82 LEU HD23 . 35004 1 368 . 2 . 2 3 3 LEU CA C 13 55.20433921 . . 1 . . . . B 82 LEU CA . 35004 1 369 . 2 . 2 3 3 LEU CB C 13 42.49558746 0.00755117353 . 1 . . . . B 82 LEU CB . 35004 1 370 . 2 . 2 3 3 LEU CD1 C 13 24.72188759 . . 1 . . . . B 82 LEU CD1 . 35004 1 371 . 2 . 2 3 3 LEU CD2 C 13 23.45584106 . . 1 . . . . B 82 LEU CD2 . 35004 1 372 . 2 . 2 4 4 TYR H H 1 8.014419923 0.0004657915629 . 1 . . . . B 83 TYR H . 35004 1 373 . 2 . 2 4 4 TYR HA H 1 4.310350646 0.01245718612 . 1 . . . . B 83 TYR HA . 35004 1 374 . 2 . 2 4 4 TYR HB2 H 1 2.830305008 0.0114331999 . 2 . . . . B 83 TYR HB2 . 35004 1 375 . 2 . 2 4 4 TYR HB3 H 1 2.830305008 0.0114331999 . 2 . . . . B 83 TYR HB3 . 35004 1 376 . 2 . 2 4 4 TYR HD1 H 1 6.945276016 0.03231121994 . 3 . . . . B 83 TYR HD1 . 35004 1 377 . 2 . 2 4 4 TYR HD2 H 1 6.945276016 0.03231121994 . 3 . . . . B 83 TYR HD2 . 35004 1 378 . 2 . 2 4 4 TYR HE1 H 1 6.739941174 0.005041984111 . 1 . . . . B 83 TYR HE1 . 35004 1 379 . 2 . 2 4 4 TYR HE2 H 1 6.761876893 0.01700210419 . 1 . . . . B 83 TYR HE2 . 35004 1 380 . 2 . 2 4 4 TYR CA C 13 57.779251 . . 1 . . . . B 83 TYR CA . 35004 1 381 . 2 . 2 4 4 TYR CB C 13 38.62945679 . . 1 . . . . B 83 TYR CB . 35004 1 382 . 2 . 2 5 5 ARG H H 1 7.713226519 0.006714942068 . 1 . . . . B 84 ARG H . 35004 1 383 . 2 . 2 5 5 ARG HA H 1 4.252278248 0.004864566331 . 1 . . . . B 84 ARG HA . 35004 1 384 . 2 . 2 5 5 ARG HB2 H 1 1.471945687 . . 2 . . . . B 84 ARG HB2 . 35004 1 385 . 2 . 2 5 5 ARG HB3 H 1 1.471945687 . . 2 . . . . B 84 ARG HB3 . 35004 1 386 . 2 . 2 5 5 ARG HG2 H 1 1.472914414 0.00574173997 . 2 . . . . B 84 ARG HG2 . 35004 1 387 . 2 . 2 5 5 ARG HG3 H 1 1.472914414 0.00574173997 . 2 . . . . B 84 ARG HG3 . 35004 1 388 . 2 . 2 5 5 ARG HD2 H 1 3.08720749 0.009949726314 . 2 . . . . B 84 ARG HD2 . 35004 1 389 . 2 . 2 5 5 ARG HD3 H 1 3.08720749 0.009949726314 . 2 . . . . B 84 ARG HD3 . 35004 1 390 . 2 . 2 5 5 ARG CB C 13 31.73610371 0.001110979159 . 1 . . . . B 84 ARG CB . 35004 1 391 . 2 . 2 5 5 ARG CG C 13 26.63070754 . . 1 . . . . B 84 ARG CG . 35004 1 392 . 2 . 2 6 6 SEP H H 1 8.872809993 0.004663450286 . 1 . . . . B 85 SEP H . 35004 1 393 . 2 . 2 6 6 SEP CA C 13 56.32860565 . . 1 . . . . B 85 SEP CA . 35004 1 394 . 2 . 2 6 6 SEP CB C 13 64.05515789 0.009116806739 . 1 . . . . B 85 SEP CB . 35004 1 395 . 2 . 2 6 6 SEP HA H 1 4.202204972 0.01483682919 . 1 . . . . B 85 SEP HA . 35004 1 396 . 2 . 2 6 6 SEP HB1 H 1 3.795487908 . . 2 . . . . B 85 SEP HB1 . 35004 1 397 . 2 . 2 6 6 SEP HB2 H 1 3.795487908 . . 2 . . . . B 85 SEP HB2 . 35004 1 398 . 2 . 2 6 6 SEP HB3 H 1 3.856312125 0.01344616229 . 2 . . . . B 85 SEP HB3 . 35004 1 399 . 2 . 2 7 7 PRO HA H 1 4.48722314 0.01435800695 . 1 . . . . B 86 PRO HA . 35004 1 400 . 2 . 2 7 7 PRO HB2 H 1 2.862493019 0.01466238281 . 1 . . . . B 86 PRO HB2 . 35004 1 401 . 2 . 2 7 7 PRO HB3 H 1 2.160851691 0.01640461797 . 1 . . . . B 86 PRO HB3 . 35004 1 402 . 2 . 2 7 7 PRO HG3 H 1 1.696832462 0.001839029418 . 1 . . . . B 86 PRO HG3 . 35004 1 403 . 2 . 2 7 7 PRO HD3 H 1 3.455379208 0.00876315559 . 1 . . . . B 86 PRO HD3 . 35004 1 404 . 2 . 2 7 7 PRO CA C 13 61.47234891 . . 1 . . . . B 86 PRO CA . 35004 1 405 . 2 . 2 8 8 PRO HA H 1 4.354526785 0.01063878608 . 1 . . . . B 87 PRO HA . 35004 1 406 . 2 . 2 8 8 PRO HB2 H 1 1.806908392 0.007708467708 . 1 . . . . B 87 PRO HB2 . 35004 1 407 . 2 . 2 8 8 PRO HB3 H 1 2.181809934 0.007456745945 . 1 . . . . B 87 PRO HB3 . 35004 1 408 . 2 . 2 8 8 PRO HG2 H 1 1.924702723 0.005743244779 . 1 . . . . B 87 PRO HG2 . 35004 1 409 . 2 . 2 8 8 PRO HD2 H 1 3.670335914 0.006664611124 . 1 . . . . B 87 PRO HD2 . 35004 1 410 . 2 . 2 8 8 PRO HD3 H 1 3.526730715 0.008950891804 . 1 . . . . B 87 PRO HD3 . 35004 1 411 . 2 . 2 8 8 PRO CA C 13 62.67079143 . . 1 . . . . B 87 PRO CA . 35004 1 412 . 2 . 2 8 8 PRO CB C 13 31.95712408 0.04778608115 . 1 . . . . B 87 PRO CB . 35004 1 413 . 2 . 2 8 8 PRO CG C 13 27.37545541 . . 1 . . . . B 87 PRO CG . 35004 1 414 . 2 . 2 8 8 PRO CD C 13 50.39130367 0.03409677158 . 1 . . . . B 87 PRO CD . 35004 1 415 . 2 . 2 9 9 LEU H H 1 8.33334496 0.002125391808 . 1 . . . . B 88 LEU H . 35004 1 416 . 2 . 2 9 9 LEU HA H 1 4.530117412 0.009291584559 . 1 . . . . B 88 LEU HA . 35004 1 417 . 2 . 2 9 9 LEU HB2 H 1 1.48167289 0.005640898601 . 1 . . . . B 88 LEU HB2 . 35004 1 418 . 2 . 2 9 9 LEU HB3 H 1 1.526817979 0.005107688042 . 1 . . . . B 88 LEU HB3 . 35004 1 419 . 2 . 2 9 9 LEU HG H 1 1.641309853 0.01275873491 . 1 . . . . B 88 LEU HG . 35004 1 420 . 2 . 2 9 9 LEU HD11 H 1 0.8048014341 0.005136182299 . 1 . . . . B 88 LEU HD11 . 35004 1 421 . 2 . 2 9 9 LEU HD12 H 1 0.8048014341 0.005136182299 . 1 . . . . B 88 LEU HD12 . 35004 1 422 . 2 . 2 9 9 LEU HD13 H 1 0.8048014341 0.005136182299 . 1 . . . . B 88 LEU HD13 . 35004 1 423 . 2 . 2 9 9 LEU HD21 H 1 0.8485733537 0.02317451176 . 1 . . . . B 88 LEU HD21 . 35004 1 424 . 2 . 2 9 9 LEU HD22 H 1 0.8485733537 0.02317451176 . 1 . . . . B 88 LEU HD22 . 35004 1 425 . 2 . 2 9 9 LEU HD23 H 1 0.8485733537 0.02317451176 . 1 . . . . B 88 LEU HD23 . 35004 1 426 . 2 . 2 9 9 LEU CA C 13 53.09942831 . . 1 . . . . B 88 LEU CA . 35004 1 427 . 2 . 2 9 9 LEU CB C 13 41.73286655 0.01867725992 . 1 . . . . B 88 LEU CB . 35004 1 428 . 2 . 2 9 9 LEU CG C 13 27.04352673 . . 1 . . . . B 88 LEU CG . 35004 1 429 . 2 . 2 9 9 LEU CD1 C 13 23.47937274 . . 1 . . . . B 88 LEU CD1 . 35004 1 430 . 2 . 2 9 9 LEU CD2 C 13 25.16099862 . . 1 . . . . B 88 LEU CD2 . 35004 1 431 . 2 . 2 9 9 LEU N N 15 124.3888527 . . 1 . . . . B 88 LEU N . 35004 1 432 . 2 . 2 10 10 PRO HA H 1 4.338443016 0.006860984207 . 1 . . . . B 89 PRO HA . 35004 1 433 . 2 . 2 10 10 PRO HB2 H 1 1.857575539 0.003721232705 . 1 . . . . B 89 PRO HB2 . 35004 1 434 . 2 . 2 10 10 PRO HB3 H 1 2.225398952 0.003974411743 . 1 . . . . B 89 PRO HB3 . 35004 1 435 . 2 . 2 10 10 PRO HG3 H 1 1.967594424 0.00325421843 . 1 . . . . B 89 PRO HG3 . 35004 1 436 . 2 . 2 10 10 PRO HD2 H 1 3.747384039 0.005821647074 . 1 . . . . B 89 PRO HD2 . 35004 1 437 . 2 . 2 10 10 PRO HD3 H 1 3.549064296 0.006057355852 . 1 . . . . B 89 PRO HD3 . 35004 1 438 . 2 . 2 10 10 PRO CA C 13 63.5517894 . . 1 . . . . B 89 PRO CA . 35004 1 439 . 2 . 2 10 10 PRO CB C 13 31.88893751 0.01485408717 . 1 . . . . B 89 PRO CB . 35004 1 440 . 2 . 2 10 10 PRO CG C 13 27.46860504 . . 1 . . . . B 89 PRO CG . 35004 1 441 . 2 . 2 10 10 PRO CD C 13 50.55463788 0.05629345472 . 1 . . . . B 89 PRO CD . 35004 1 442 . 2 . 2 11 11 GLY H H 1 8.418690804 0.00333527967 . 1 . . . . B 90 GLY H . 35004 1 443 . 2 . 2 11 11 GLY HA2 H 1 3.823898398 0.008317269108 . 1 . . . . B 90 GLY HA2 . 35004 1 444 . 2 . 2 11 11 GLY CA C 13 44.98944473 . . 1 . . . . B 90 GLY CA . 35004 1 stop_ save_