data_12019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12019 _Entry.Title ; Solid-state NMR C-13 and N-15 chemical shifts of the chitin binding domain of chitinase A1 from Bacillus circulans WL-12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-12 _Entry.Accession_date 2018-04-19 _Entry.Last_release_date 2018-04-19 _Entry.Original_release_date 2018-04-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Hideo Akutsu . . . . 12019 2 Hiroki Tanaka . . . . 12019 3 Toshimichi Fujiwara . . . . 12019 4 Takahisa Ikegami . . . . 12019 5 Takeshi Watanabe . . . . 12019 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Osaka University' . 12019 2 . 'Yokohama City University' . 12019 3 . 'Niigata University' . 12019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 225 12019 '15N chemical shifts' 49 12019 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 . . 2018-12-11 . original BMRB . 12019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4588 'proton and nitrogen chemical shift of the chitin-binding domain of chitinase A1' 12019 BMRB 4742 'proton and nitrogen chemical shift of the chitin-binding domain of chitinase A1' 12019 PDB 1ed7 'solution structure of of the chitin-binding domain of chitinase A1' 12019 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12019 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/1873-3468.13226 _Citation.PubMed_ID 30125342 _Citation.Full_citation . _Citation.Title ; A novel chitin-binding mode of the chitin-binding domain of chitinase A1 from Bacillus circulans WL-12 revealed by solid-state NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 592 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-5793 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3173 _Citation.Page_last 3182 _Citation.Year 2018 _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 Hiroki Tanaka . . . . 12019 1 2 Hideo Akutsu . . . . 12019 1 3 Izumi Yabuta . . . . 12019 1 4 Masashi Hara . . . . 12019 1 5 Hayuki Sugimoto . . . . 12019 1 6 Takahisa Ikegami . . . . 12019 1 7 Takeshi Watanabe . . . . 12019 1 8 Toshimichi Fujiwara . . . . 12019 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'carbohydrate-binding protein' 12019 1 'chitin recognition' 12019 1 chitinase 12019 1 'insoluble chitin' 12019 1 'solid-state NMR' 12019 1 'tryptophan-sugar stacking' 12019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12019 _Assembly.ID 1 _Assembly.Name 'chitin-binding domain of chitinase A1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'chitin-binding domain of chitinase A1' 1 $ChBDA1 A . yes native no no . . . 12019 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ed7 . . . . . . 12019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ChBDA1 _Entity.Sf_category entity _Entity.Sf_framecode ChBDA1 _Entity.Entry_ID 12019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ChBDA1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XAWQVNTAYTAGQLVTYNGK TYKCLQPHTSLAGWEPSNVP ALWQLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'binding to insoluble chitin' 12019 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 1 654 FMT . 12019 1 2 655 ALA . 12019 1 3 656 TRP . 12019 1 4 657 GLN . 12019 1 5 658 VAL . 12019 1 6 659 ASN . 12019 1 7 660 THR . 12019 1 8 661 ALA . 12019 1 9 662 TYR . 12019 1 10 663 THR . 12019 1 11 664 ALA . 12019 1 12 665 GLY . 12019 1 13 666 GLN . 12019 1 14 667 LEU . 12019 1 15 668 VAL . 12019 1 16 669 THR . 12019 1 17 670 TYR . 12019 1 18 671 ASN . 12019 1 19 672 GLY . 12019 1 20 673 LYS . 12019 1 21 674 THR . 12019 1 22 675 TYR . 12019 1 23 676 LYS . 12019 1 24 677 CYS . 12019 1 25 678 LEU . 12019 1 26 679 GLN . 12019 1 27 680 PRO . 12019 1 28 681 HIS . 12019 1 29 682 THR . 12019 1 30 683 SER . 12019 1 31 684 LEU . 12019 1 32 685 ALA . 12019 1 33 686 GLY . 12019 1 34 687 TRP . 12019 1 35 688 GLU . 12019 1 36 689 PRO . 12019 1 37 690 SER . 12019 1 38 691 ASN . 12019 1 39 692 VAL . 12019 1 40 693 PRO . 12019 1 41 694 ALA . 12019 1 42 695 LEU . 12019 1 43 696 TRP . 12019 1 44 697 GLN . 12019 1 45 698 LEU . 12019 1 46 699 GLN . 12019 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 . FMT 1 1 12019 1 . ALA 2 2 12019 1 . TRP 3 3 12019 1 . GLN 4 4 12019 1 . VAL 5 5 12019 1 . ASN 6 6 12019 1 . THR 7 7 12019 1 . ALA 8 8 12019 1 . TYR 9 9 12019 1 . THR 10 10 12019 1 . ALA 11 11 12019 1 . GLY 12 12 12019 1 . GLN 13 13 12019 1 . LEU 14 14 12019 1 . VAL 15 15 12019 1 . THR 16 16 12019 1 . TYR 17 17 12019 1 . ASN 18 18 12019 1 . GLY 19 19 12019 1 . LYS 20 20 12019 1 . THR 21 21 12019 1 . TYR 22 22 12019 1 . LYS 23 23 12019 1 . CYS 24 24 12019 1 . LEU 25 25 12019 1 . GLN 26 26 12019 1 . PRO 27 27 12019 1 . HIS 28 28 12019 1 . THR 29 29 12019 1 . SER 30 30 12019 1 . LEU 31 31 12019 1 . ALA 32 32 12019 1 . GLY 33 33 12019 1 . TRP 34 34 12019 1 . GLU 35 35 12019 1 . PRO 36 36 12019 1 . SER 37 37 12019 1 . ASN 38 38 12019 1 . VAL 39 39 12019 1 . PRO 40 40 12019 1 . ALA 41 41 12019 1 . LEU 42 42 12019 1 . TRP 43 43 12019 1 . GLN 44 44 12019 1 . LEU 45 45 12019 1 . GLN 46 46 12019 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 12019 _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 $ChBDA1 . 1397 organism . 'Bacillus circulans' 'Bacillus circulans' . . Bacteria . Bacillus circulans WL12 . . . . . . . . . . . . 12019 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 12019 _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 $ChBDA1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . . . . pET3a . . . 12019 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 12019 _Chem_comp.ID FME _Chem_comp.Provenance PDB _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code FME _Chem_comp.PDB_code FME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code FME _Chem_comp.Number_atoms_all 22 _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/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _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 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _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 1BQ9 _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 CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 12019 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 12019 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 12019 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 12019 FME InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChI InChI 1.03 12019 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 12019 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 12019 FME 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-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 12019 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 12019 FME stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 12019 FME CN CN CN CN . C . . N 0 . . . 1 no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 12019 FME O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 12019 FME CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 12019 FME CB CB CB CB . C . . N 0 . . . 1 no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 12019 FME CG CG CG CG . C . . N 0 . . . 1 no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 12019 FME SD SD SD SD . S . . N 0 . . . 1 no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 12019 FME CE CE CE CE . C . . N 0 . . . 1 no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 12019 FME C C C C . C . . N 0 . . . 1 no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 12019 FME O O O O . O . . N 0 . . . 1 no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 12019 FME OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 12019 FME H H H HN . H . . N 0 . . . 1 no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 12019 FME HCN HCN HCN HCN . H . . N 0 . . . 1 no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 12019 FME HA HA HA HA . H . . N 0 . . . 1 no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 12019 FME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 12019 FME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 12019 FME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 12019 FME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 12019 FME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 12019 FME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 12019 FME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 12019 FME HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 12019 FME 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 CN no N 1 . 12019 FME 2 . SING N CA no N 2 . 12019 FME 3 . SING N H no N 3 . 12019 FME 4 . DOUB CN O1 no N 4 . 12019 FME 5 . SING CN HCN no N 5 . 12019 FME 6 . SING CA CB no N 6 . 12019 FME 7 . SING CA C no N 7 . 12019 FME 8 . SING CA HA no N 8 . 12019 FME 9 . SING CB CG no N 9 . 12019 FME 10 . SING CB HB2 no N 10 . 12019 FME 11 . SING CB HB3 no N 11 . 12019 FME 12 . SING CG SD no N 12 . 12019 FME 13 . SING CG HG2 no N 13 . 12019 FME 14 . SING CG HG3 no N 14 . 12019 FME 15 . SING SD CE no N 15 . 12019 FME 16 . SING CE HE1 no N 16 . 12019 FME 17 . SING CE HE2 no N 17 . 12019 FME 18 . SING CE HE3 no N 18 . 12019 FME 19 . DOUB C O no N 19 . 12019 FME 20 . SING C OXT no N 20 . 12019 FME 21 . SING OXT HXT no N 21 . 12019 FME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12019 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details microcrystal _Sample.Aggregate_sample_number . _Sample.Solvent_system no _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 ChBDA1 '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $ChBDA1 . protein 17 . . mg . . . . 12019 1 2 TrisHcl 'natural abundance' . . . . . buffer 20 . . mM . . . . 12019 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 12019 _Sample_condition_list.ID 1 _Sample_condition_list.Details microcrystal 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' 20 . mM 12019 1 pH 8 . pH 12019 1 pressure 1 . atm 12019 1 temperature 253 . K 12019 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 12019 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 12019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12019 1 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 12019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Inifinity plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 12019 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Inifinity plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 12019 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Infinity plus' . 500 . . . 12019 1 2 NMR_spectrometer_2 Varian 'Infinity plus' . 700 . . . 12019 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 12019 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D RFDR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 12019 1 2 '2D DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 12019 1 3 '2D INADEQUATE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 12019 1 4 '2D NCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 12019 1 5 '3D NCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12019 1 6 '3D NCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12019 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 12019 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.00 na indirect 0.251449530 . . . . . 12019 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12019 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 12019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D RFDR' 1 $sample_1 isotropic 12019 1 2 '2D DARR' 1 $sample_1 isotropic 12019 1 3 '2D INADEQUATE' 1 $sample_1 isotropic 12019 1 4 '2D NCACB' 1 $sample_1 isotropic 12019 1 5 '3D NCOCA' 1 $sample_1 isotropic 12019 1 6 '3D NCACO' 1 $sample_1 isotropic 12019 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 12019 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 FMT C C 13 174 1.3 . 1 . . . . . 654 fMet C . 12019 1 2 . 1 1 1 1 FMT CA C 13 52.7 1.3 . 1 . . . . . 654 fMet CA . 12019 1 3 . 1 1 1 1 FMT CB C 13 35.8 1.3 . 1 . . . . . 654 fMet CB . 12019 1 4 . 1 1 1 1 FMT CN C 13 163.9 1.3 . 1 . . . . . 654 fMet CN . 12019 1 5 . 1 1 1 1 FMT N N 15 131.6 2 . 1 . . . . . 654 fMet N . 12019 1 6 . 1 1 2 2 ALA C C 13 179.8 1.8 . 1 . . . . . 655 ALA C . 12019 1 7 . 1 1 2 2 ALA CA C 13 51.8 1 . 1 . . . . . 655 ALA CA . 12019 1 8 . 1 1 2 2 ALA CB C 13 19.5 1 . 1 . . . . . 655 ALA CB . 12019 1 9 . 1 1 2 2 ALA N N 15 124.6 2 . 1 . . . . . 655 ALA N . 12019 1 10 . 1 1 3 3 TRP C C 13 175 0.5 . 1 . . . . . 656 TRP C . 12019 1 11 . 1 1 3 3 TRP CA C 13 59.5 0.5 . 1 . . . . . 656 TRP CA . 12019 1 12 . 1 1 3 3 TRP CB C 13 29.6 0.5 . 1 . . . . . 656 TRP CB . 12019 1 13 . 1 1 3 3 TRP CD1 C 13 125.8 0.5 . 1 . . . . . 656 TRP CD1 . 12019 1 14 . 1 1 3 3 TRP CD2 C 13 130.7 0.5 . 1 . . . . . 656 TRP CD2 . 12019 1 15 . 1 1 3 3 TRP CE2 C 13 138.4 0.5 . 1 . . . . . 656 TRP CE2 . 12019 1 16 . 1 1 3 3 TRP CE3 C 13 120.9 0.5 . 1 . . . . . 656 TRP CE3 . 12019 1 17 . 1 1 3 3 TRP CG C 13 110.4 0.5 . 1 . . . . . 656 TRP CG . 12019 1 18 . 1 1 3 3 TRP CH2 C 13 124.4 0.5 . 1 . . . . . 656 TRP CH2 . 12019 1 19 . 1 1 3 3 TRP CZ2 C 13 113.9 0.5 . 1 . . . . . 656 TRP CZ2 . 12019 1 20 . 1 1 3 3 TRP CZ3 C 13 119.8 0.5 . 1 . . . . . 656 TRP CZ3 . 12019 1 21 . 1 1 3 3 TRP N N 15 124.7 2 . 1 . . . . . 656 TRP N . 12019 1 22 . 1 1 4 4 GLN C C 13 173.9 0.5 . 1 . . . . . 657 GLN C . 12019 1 23 . 1 1 4 4 GLN CA C 13 53.2 0.5 . 1 . . . . . 657 GLN CA . 12019 1 24 . 1 1 4 4 GLN CB C 13 33.3 0.5 . 1 . . . . . 657 GLN CB . 12019 1 25 . 1 1 4 4 GLN CD C 13 181.2 0.5 . 1 . . . . . 657 GLN CD . 12019 1 26 . 1 1 4 4 GLN CG C 13 33.8 0.5 . 1 . . . . . 657 GLN CG . 12019 1 27 . 1 1 4 4 GLN N N 15 124.5 2 . 1 . . . . . 657 GLN N . 12019 1 28 . 1 1 5 5 VAL C C 13 175 0.5 . 1 . . . . . 658 VAL C . 12019 1 29 . 1 1 5 5 VAL CA C 13 61.9 0.5 . 1 . . . . . 658 VAL CA . 12019 1 30 . 1 1 5 5 VAL CB C 13 34.4 0.5 . 1 . . . . . 658 VAL CB . 12019 1 31 . 1 1 5 5 VAL CG1 C 13 21.6 0.5 . 1 . . . . . 658 VAL CG1 . 12019 1 32 . 1 1 5 5 VAL CG2 C 13 19.9 0.5 . 1 . . . . . 658 VAL CG2 . 12019 1 33 . 1 1 5 5 VAL N N 15 115.2 2 . 1 . . . . . 658 VAL N . 12019 1 34 . 1 1 6 6 ASN C C 13 174.3 0.5 . 1 . . . . . 659 ASN C . 12019 1 35 . 1 1 6 6 ASN CA C 13 52.7 0.5 . 1 . . . . . 659 ASN CA . 12019 1 36 . 1 1 6 6 ASN CB C 13 35.4 0.5 . 1 . . . . . 659 ASN CB . 12019 1 37 . 1 1 6 6 ASN CG C 13 178.4 0.5 . 1 . . . . . 659 ASN CG . 12019 1 38 . 1 1 6 6 ASN N N 15 122.9 2 . 1 . . . . . 659 ASN N . 12019 1 39 . 1 1 6 6 ASN ND2 N 15 112.5 2 . 1 . . . . . 659 ASN ND2 . 12019 1 40 . 1 1 7 7 THR C C 13 171.9 0.5 . 1 . . . . . 660 THR C . 12019 1 41 . 1 1 7 7 THR CA C 13 61.7 0.5 . 1 . . . . . 660 THR CA . 12019 1 42 . 1 1 7 7 THR CB C 13 71.3 0.5 . 1 . . . . . 660 THR CB . 12019 1 43 . 1 1 7 7 THR CG2 C 13 19.4 0.5 . 1 . . . . . 660 THR CG2 . 12019 1 44 . 1 1 7 7 THR N N 15 113.5 2 . 1 . . . . . 660 THR N . 12019 1 45 . 1 1 8 8 ALA C C 13 175.3 0.5 . 1 . . . . . 661 ALA C . 12019 1 46 . 1 1 8 8 ALA CA C 13 51.7 0.5 . 1 . . . . . 661 ALA CA . 12019 1 47 . 1 1 8 8 ALA CB C 13 18.5 0.5 . 1 . . . . . 661 ALA CB . 12019 1 48 . 1 1 8 8 ALA N N 15 130.1 2 . 1 . . . . . 661 ALA N . 12019 1 49 . 1 1 9 9 TYR C C 13 177 0.5 . 1 . . . . . 662 TYR C . 12019 1 50 . 1 1 9 9 TYR CA C 13 58.8 0.5 . 1 . . . . . 662 TYR CA . 12019 1 51 . 1 1 9 9 TYR CB C 13 43.8 0.5 . 1 . . . . . 662 TYR CB . 12019 1 52 . 1 1 9 9 TYR CD1 C 13 133.5 0.5 . 3 . . . . . 662 TYR CD1 . 12019 1 53 . 1 1 9 9 TYR CE1 C 13 118.4 0.5 . 3 . . . . . 662 TYR CE1 . 12019 1 54 . 1 1 9 9 TYR CG C 13 130.8 0.5 . 1 . . . . . 662 TYR CG . 12019 1 55 . 1 1 9 9 TYR CZ C 13 158.1 0.5 . 1 . . . . . 662 TYR CZ . 12019 1 56 . 1 1 9 9 TYR N N 15 124 2 . 1 . . . . . 662 TYR N . 12019 1 57 . 1 1 10 10 THR C C 13 174.7 0.5 . 1 . . . . . 663 THR C . 12019 1 58 . 1 1 10 10 THR CA C 13 59.5 0.5 . 1 . . . . . 663 THR CA . 12019 1 59 . 1 1 10 10 THR CB C 13 70.5 0.5 . 1 . . . . . 663 THR CB . 12019 1 60 . 1 1 10 10 THR CG2 C 13 22.2 0.5 . 1 . . . . . 663 THR CG2 . 12019 1 61 . 1 1 10 10 THR N N 15 113.2 2 . 1 . . . . . 663 THR N . 12019 1 62 . 1 1 11 11 ALA C C 13 177.2 0.5 . 1 . . . . . 664 ALA C . 12019 1 63 . 1 1 11 11 ALA CA C 13 53.5 0.5 . 1 . . . . . 664 ALA CA . 12019 1 64 . 1 1 11 11 ALA CB C 13 18.8 0.5 . 1 . . . . . 664 ALA CB . 12019 1 65 . 1 1 11 11 ALA N N 15 122.1 2 . 1 . . . . . 664 ALA N . 12019 1 66 . 1 1 12 12 GLY C C 13 174.1 0.5 . 1 . . . . . 665 GLY C . 12019 1 67 . 1 1 12 12 GLY CA C 13 44.9 0.5 . 1 . . . . . 665 GLY CA . 12019 1 68 . 1 1 12 12 GLY N N 15 108.9 2 . 1 . . . . . 665 GLY N . 12019 1 69 . 1 1 13 13 GLN C C 13 175.2 0.5 . 1 . . . . . 666 GLN C . 12019 1 70 . 1 1 13 13 GLN CA C 13 58.8 0.5 . 1 . . . . . 666 GLN CA . 12019 1 71 . 1 1 13 13 GLN CB C 13 31.3 0.5 . 1 . . . . . 666 GLN CB . 12019 1 72 . 1 1 13 13 GLN CD C 13 181.1 0.5 . 1 . . . . . 666 GLN CD . 12019 1 73 . 1 1 13 13 GLN CG C 13 36.9 0.5 . 1 . . . . . 666 GLN CG . 12019 1 74 . 1 1 13 13 GLN N N 15 116.9 2 . 1 . . . . . 666 GLN N . 12019 1 75 . 1 1 14 14 LEU C C 13 177.7 0.5 . 1 . . . . . 667 LEU C . 12019 1 76 . 1 1 14 14 LEU CA C 13 53.7 0.5 . 1 . . . . . 667 LEU CA . 12019 1 77 . 1 1 14 14 LEU CB C 13 46.4 0.5 . 1 . . . . . 667 LEU CB . 12019 1 78 . 1 1 14 14 LEU CD1 C 13 24.3 0.5 . 2 . . . . . 667 LEU CD1 . 12019 1 79 . 1 1 14 14 LEU CD2 C 13 21.9 0.5 . 2 . . . . . 667 LEU CD2 . 12019 1 80 . 1 1 14 14 LEU CG C 13 27.1 0.5 . 1 . . . . . 667 LEU CG . 12019 1 81 . 1 1 14 14 LEU N N 15 125 2 . 1 . . . . . 667 LEU N . 12019 1 82 . 1 1 15 15 VAL C C 13 175.6 0.5 . 1 . . . . . 668 VAL C . 12019 1 83 . 1 1 15 15 VAL CA C 13 58.4 0.5 . 1 . . . . . 668 VAL CA . 12019 1 84 . 1 1 15 15 VAL CB C 13 37.3 0.5 . 1 . . . . . 668 VAL CB . 12019 1 85 . 1 1 15 15 VAL CG1 C 13 23.7 0.5 . 2 . . . . . 668 VAL CG1 . 12019 1 86 . 1 1 15 15 VAL CG2 C 13 20.1 0.5 . 2 . . . . . 668 VAL CG2 . 12019 1 87 . 1 1 15 15 VAL N N 15 114.95 2 . 1 . . . . . 668 VAL N . 12019 1 88 . 1 1 16 16 THR C C 13 175 0.5 . 1 . . . . . 669 THR C . 12019 1 89 . 1 1 16 16 THR CA C 13 59.5 0.5 . 1 . . . . . 669 THR CA . 12019 1 90 . 1 1 16 16 THR CB C 13 70.5 0.5 . 1 . . . . . 669 THR CB . 12019 1 91 . 1 1 16 16 THR CG2 C 13 24.1 0.5 . 1 . . . . . 669 THR CG2 . 12019 1 92 . 1 1 16 16 THR N N 15 111.4 2 . 1 . . . . . 669 THR N . 12019 1 93 . 1 1 17 17 TYR C C 13 176.4 0.5 . 1 . . . . . 670 TYR C . 12019 1 94 . 1 1 17 17 TYR CA C 13 60.1 0.5 . 1 . . . . . 670 TYR CA . 12019 1 95 . 1 1 17 17 TYR CB C 13 41.7 0.5 . 1 . . . . . 670 TYR CB . 12019 1 96 . 1 1 17 17 TYR CD1 C 13 132.7 0.5 . 3 . . . . . 670 TYR CD1 . 12019 1 97 . 1 1 17 17 TYR CE1 C 13 118.4 0.5 . 3 . . . . . 670 TYR CE1 . 12019 1 98 . 1 1 17 17 TYR CG C 13 128.2 0.5 . 1 . . . . . 670 TYR CG . 12019 1 99 . 1 1 17 17 TYR CZ C 13 158.1 0.5 . 1 . . . . . 670 TYR CZ . 12019 1 100 . 1 1 17 17 TYR N N 15 121.2 2 . 1 . . . . . 670 TYR N . 12019 1 101 . 1 1 18 18 ASN C C 13 174.1 0.5 . 1 . . . . . 671 ASN C . 12019 1 102 . 1 1 18 18 ASN CA C 13 53.2 0.5 . 1 . . . . . 671 ASN CA . 12019 1 103 . 1 1 18 18 ASN CB C 13 38.7 0.5 . 1 . . . . . 671 ASN CB . 12019 1 104 . 1 1 18 18 ASN CG C 13 177.2 0.5 . 1 . . . . . 671 ASN CG . 12019 1 105 . 1 1 18 18 ASN N N 15 129.3 2 . 1 . . . . . 671 ASN N . 12019 1 106 . 1 1 18 18 ASN ND2 N 15 111.1 2 . 1 . . . . . 671 ASN ND2 . 12019 1 107 . 1 1 19 19 GLY C C 13 172.9 0.5 . 1 . . . . . 672 GLY C . 12019 1 108 . 1 1 19 19 GLY CA C 13 45.9 0.5 . 1 . . . . . 672 GLY CA . 12019 1 109 . 1 1 19 19 GLY N N 15 102.9 2 . 1 . . . . . 672 GLY N . 12019 1 110 . 1 1 20 20 LYS C C 13 174.6 0.5 . 1 . . . . . 673 LYS C . 12019 1 111 . 1 1 20 20 LYS CA C 13 54.1 0.5 . 1 . . . . . 673 LYS CA . 12019 1 112 . 1 1 20 20 LYS CB C 13 36 0.5 . 1 . . . . . 673 LYS CB . 12019 1 113 . 1 1 20 20 LYS CD C 13 28.7 0.5 . 1 . . . . . 673 LYS CD . 12019 1 114 . 1 1 20 20 LYS CE C 13 43 0.5 . 1 . . . . . 673 LYS CE . 12019 1 115 . 1 1 20 20 LYS CG C 13 25.7 0.5 . 1 . . . . . 673 LYS CG . 12019 1 116 . 1 1 20 20 LYS N N 15 119.1 2 . 1 . . . . . 673 LYS N . 12019 1 117 . 1 1 21 21 THR C C 13 172.6 0.5 . 1 . . . . . 674 THR C . 12019 1 118 . 1 1 21 21 THR CA C 13 61.5 0.5 . 1 . . . . . 674 THR CA . 12019 1 119 . 1 1 21 21 THR CB C 13 70.1 0.5 . 1 . . . . . 674 THR CB . 12019 1 120 . 1 1 21 21 THR CG2 C 13 21.8 0.5 . 1 . . . . . 674 THR CG2 . 12019 1 121 . 1 1 21 21 THR N N 15 120.4 2 . 1 . . . . . 674 THR N . 12019 1 122 . 1 1 22 22 TYR C C 13 173.4 0.5 . 1 . . . . . 675 TYR C . 12019 1 123 . 1 1 22 22 TYR CA C 13 56.5 0.5 . 1 . . . . . 675 TYR CA . 12019 1 124 . 1 1 22 22 TYR CB C 13 45.4 0.5 . 1 . . . . . 675 TYR CB . 12019 1 125 . 1 1 22 22 TYR CD1 C 13 132.9 0.5 . 3 . . . . . 675 TYR CD1 . 12019 1 126 . 1 1 22 22 TYR CE1 C 13 118.4 0.5 . 3 . . . . . 675 TYR CE1 . 12019 1 127 . 1 1 22 22 TYR CG C 13 130.1 0.5 . 1 . . . . . 675 TYR CG . 12019 1 128 . 1 1 22 22 TYR CZ C 13 158.1 0.5 . 1 . . . . . 675 TYR CZ . 12019 1 129 . 1 1 22 22 TYR N N 15 121.8 2 . 1 . . . . . 675 TYR N . 12019 1 130 . 1 1 23 23 LYS C C 13 176.3 0.5 . 1 . . . . . 676 LYS C . 12019 1 131 . 1 1 23 23 LYS CA C 13 54.7 0.5 . 1 . . . . . 676 LYS CA . 12019 1 132 . 1 1 23 23 LYS CB C 13 39 0.5 . 1 . . . . . 676 LYS CB . 12019 1 133 . 1 1 23 23 LYS CD C 13 30.9 0.5 . 1 . . . . . 676 LYS CD . 12019 1 134 . 1 1 23 23 LYS CE C 13 42.9 0.5 . 1 . . . . . 676 LYS CE . 12019 1 135 . 1 1 23 23 LYS CG C 13 25.5 0.5 . 1 . . . . . 676 LYS CG . 12019 1 136 . 1 1 23 23 LYS N N 15 121.9 2 . 1 . . . . . 676 LYS N . 12019 1 137 . 1 1 23 23 LYS NZ N 15 31.7 2 . 1 . . . . . 676 LYS NZ . 12019 1 138 . 1 1 24 24 CYS C C 13 176.6 0.5 . 1 . . . . . 677 CYS C . 12019 1 139 . 1 1 24 24 CYS CA C 13 60.4 0.5 . 1 . . . . . 677 CYS CA . 12019 1 140 . 1 1 24 24 CYS CB C 13 26.8 0.5 . 2 . . . . . 677 CYS CB . 12019 1 141 . 1 1 24 24 CYS N N 15 129.8 2 . 1 . . . . . 677 CYS N . 12019 1 142 . 1 1 25 25 LEU C C 13 177.3 0.5 . 1 . . . . . 678 LEU C . 12019 1 143 . 1 1 25 25 LEU CA C 13 56 0.5 . 1 . . . . . 678 LEU CA . 12019 1 144 . 1 1 25 25 LEU CB C 13 44.1 0.5 . 1 . . . . . 678 LEU CB . 12019 1 145 . 1 1 25 25 LEU CD1 C 13 22.4 0.5 . 2 . . . . . 678 LEU CD1 . 12019 1 146 . 1 1 25 25 LEU CD2 C 13 25.4 0.5 . 2 . . . . . 678 LEU CD2 . 12019 1 147 . 1 1 25 25 LEU CG C 13 26.8 0.5 . 1 . . . . . 678 LEU CG . 12019 1 148 . 1 1 25 25 LEU N N 15 130.5 2 . 1 . . . . . 678 LEU N . 12019 1 149 . 1 1 26 26 GLN C C 13 171.6 0.5 . 1 . . . . . 679 GLN C . 12019 1 150 . 1 1 26 26 GLN CA C 13 52.1 0.5 . 1 . . . . . 679 GLN CA . 12019 1 151 . 1 1 26 26 GLN CB C 13 32.3 0.5 . 1 . . . . . 679 GLN CB . 12019 1 152 . 1 1 26 26 GLN CD C 13 178.9 0.5 . 1 . . . . . 679 GLN CD . 12019 1 153 . 1 1 26 26 GLN CG C 13 32.6 0.5 . 1 . . . . . 679 GLN CG . 12019 1 154 . 1 1 26 26 GLN N N 15 115.3 2 . 1 . . . . . 679 GLN N . 12019 1 155 . 1 1 27 27 PRO C C 13 175.3 0.5 . 1 . . . . . 680 PRO C . 12019 1 156 . 1 1 27 27 PRO CA C 13 62.2 0.5 . 1 . . . . . 680 PRO CA . 12019 1 157 . 1 1 27 27 PRO CB C 13 32.6 0.5 . 1 . . . . . 680 PRO CB . 12019 1 158 . 1 1 27 27 PRO CD C 13 50.6 0.5 . 1 . . . . . 680 PRO CD . 12019 1 159 . 1 1 27 27 PRO CG C 13 27.6 0.5 . 1 . . . . . 680 PRO CG . 12019 1 160 . 1 1 27 27 PRO N N 15 137.2 2 . 1 . . . . . 680 PRO N . 12019 1 161 . 1 1 28 28 HIS C C 13 173.5 0.5 . 1 . . . . . 681 HIS C . 12019 1 162 . 1 1 28 28 HIS CA C 13 56.5 0.5 . 1 . . . . . 681 HIS CA . 12019 1 163 . 1 1 28 28 HIS CB C 13 29.7 0.5 . 1 . . . . . 681 HIS CB . 12019 1 164 . 1 1 28 28 HIS CD2 C 13 129.7 0.5 . 1 . . . . . 681 HIS CD2 . 12019 1 165 . 1 1 28 28 HIS CE1 C 13 133.2 0.5 . 1 . . . . . 681 HIS CE1 . 12019 1 166 . 1 1 28 28 HIS CG C 13 127.9 0.5 . 1 . . . . . 681 HIS CG . 12019 1 167 . 1 1 28 28 HIS N N 15 116 2 . 1 . . . . . 681 HIS N . 12019 1 168 . 1 1 29 29 THR C C 13 175.6 0.5 . 1 . . . . . 682 THR C . 12019 1 169 . 1 1 29 29 THR CA C 13 61.9 0.5 . 1 . . . . . 682 THR CA . 12019 1 170 . 1 1 29 29 THR CB C 13 70.2 0.5 . 1 . . . . . 682 THR CB . 12019 1 171 . 1 1 29 29 THR CG2 C 13 25.7 0.5 . 1 . . . . . 682 THR CG2 . 12019 1 172 . 1 1 29 29 THR N N 15 113.6 2 . 1 . . . . . 682 THR N . 12019 1 173 . 1 1 30 30 SER C C 13 173.1 0.5 . 1 . . . . . 683 SER C . 12019 1 174 . 1 1 30 30 SER CA C 13 58.8 0.5 . 1 . . . . . 683 SER CA . 12019 1 175 . 1 1 30 30 SER CB C 13 66.5 0.5 . 1 . . . . . 683 SER CB . 12019 1 176 . 1 1 30 30 SER N N 15 125.3 2 . 1 . . . . . 683 SER N . 12019 1 177 . 1 1 31 31 LEU C C 13 176.1 0.5 . 1 . . . . . 684 LEU C . 12019 1 178 . 1 1 31 31 LEU CA C 13 54.1 0.5 . 1 . . . . . 684 LEU CA . 12019 1 179 . 1 1 31 31 LEU CB C 13 46.4 0.5 . 1 . . . . . 684 LEU CB . 12019 1 180 . 1 1 31 31 LEU CD1 C 13 24.9 0.5 . 2 . . . . . 684 LEU CD1 . 12019 1 181 . 1 1 31 31 LEU CD2 C 13 24 0.5 . 2 . . . . . 684 LEU CD2 . 12019 1 182 . 1 1 31 31 LEU CG C 13 26.1 0.5 . 1 . . . . . 684 LEU CG . 12019 1 183 . 1 1 31 31 LEU N N 15 122.4 2 . 1 . . . . . 684 LEU N . 12019 1 184 . 1 1 32 32 ALA C C 13 177.5 0.5 . 1 . . . . . 685 ALA C . 12019 1 185 . 1 1 32 32 ALA CA C 13 54.5 0.5 . 1 . . . . . 685 ALA CA . 12019 1 186 . 1 1 32 32 ALA CB C 13 18.2 0.5 . 1 . . . . . 685 ALA CB . 12019 1 187 . 1 1 32 32 ALA N N 15 125.1 2 . 1 . . . . . 685 ALA N . 12019 1 188 . 1 1 33 33 GLY C C 13 176.1 0.5 . 1 . . . . . 686 GLY C . 12019 1 189 . 1 1 33 33 GLY CA C 13 46.7 0.5 . 2 . . . . . 686 GLY CA . 12019 1 190 . 1 1 33 33 GLY N N 15 113.4 2 . 2 . . . . . 686 GLY N . 12019 1 191 . 1 1 34 34 TRP C C 13 176.3 0.5 . 1 . . . . . 687 TRP C . 12019 1 192 . 1 1 34 34 TRP CA C 13 54.7 0.5 . 1 . . . . . 687 TRP CA . 12019 1 193 . 1 1 34 34 TRP CB C 13 28.4 0.5 . 1 . . . . . 687 TRP CB . 12019 1 194 . 1 1 34 34 TRP CD1 C 13 124 0.5 . 1 . . . . . 687 TRP CD1 . 12019 1 195 . 1 1 34 34 TRP CD2 C 13 130.7 0.5 . 1 . . . . . 687 TRP CD2 . 12019 1 196 . 1 1 34 34 TRP CE2 C 13 138.3 0.5 . 1 . . . . . 687 TRP CE2 . 12019 1 197 . 1 1 34 34 TRP CE3 C 13 119 0.5 . 1 . . . . . 687 TRP CE3 . 12019 1 198 . 1 1 34 34 TRP CG C 13 113.7 0.5 . 1 . . . . . 687 TRP CG . 12019 1 199 . 1 1 34 34 TRP CH2 C 13 123 0.5 . 1 . . . . . 687 TRP CH2 . 12019 1 200 . 1 1 34 34 TRP CZ2 C 13 113.9 0.5 . 1 . . . . . 687 TRP CZ2 . 12019 1 201 . 1 1 34 34 TRP CZ3 C 13 120.6 0.5 . 1 . . . . . 687 TRP CZ3 . 12019 1 202 . 1 1 34 34 TRP N N 15 122.5 2 . 1 . . . . . 687 TRP N . 12019 1 203 . 1 1 35 35 GLU C C 13 175.8 0.5 . 1 . . . . . 688 GLU C . 12019 1 204 . 1 1 35 35 GLU CA C 13 55 0.5 . 1 . . . . . 688 GLU CA . 12019 1 205 . 1 1 35 35 GLU CB C 13 32.7 0.5 . 1 . . . . . 688 GLU CB . 12019 1 206 . 1 1 36 36 PRO C C 13 177 0.5 . 1 . . . . . 689 PRO C . 12019 1 207 . 1 1 36 36 PRO CA C 13 65.3 0.5 . 1 . . . . . 689 PRO CA . 12019 1 208 . 1 1 36 36 PRO CB C 13 30.9 0.5 . 1 . . . . . 689 PRO CB . 12019 1 209 . 1 1 36 36 PRO CD C 13 46.9 0.5 . 1 . . . . . 689 PRO CD . 12019 1 210 . 1 1 36 36 PRO CG C 13 27.1 0.5 . 1 . . . . . 689 PRO CG . 12019 1 211 . 1 1 36 36 PRO N N 15 130.1 2 . 1 . . . . . 689 PRO N . 12019 1 212 . 1 1 37 37 SER C C 13 176.5 0.5 . 1 . . . . . 690 SER C . 12019 1 213 . 1 1 37 37 SER CA C 13 59.3 0.5 . 1 . . . . . 690 SER CA . 12019 1 214 . 1 1 37 37 SER CB C 13 62.5 0.5 . 1 . . . . . 690 SER CB . 12019 1 215 . 1 1 37 37 SER N N 15 102.2 2 . 1 . . . . . 690 SER N . 12019 1 216 . 1 1 38 38 ASN C C 13 176 0.5 . 1 . . . . . 691 ASN C . 12019 1 217 . 1 1 38 38 ASN CA C 13 53.3 0.5 . 1 . . . . . 691 ASN CA . 12019 1 218 . 1 1 38 38 ASN CB C 13 40.3 0.5 . 1 . . . . . 691 ASN CB . 12019 1 219 . 1 1 38 38 ASN CG C 13 176 0.5 . 1 . . . . . 691 ASN CG . 12019 1 220 . 1 1 38 38 ASN N N 15 119.9 2 . 1 . . . . . 691 ASN N . 12019 1 221 . 1 1 38 38 ASN ND2 N 15 114.1 2 . 1 . . . . . 691 ASN ND2 . 12019 1 222 . 1 1 39 39 VAL C C 13 173.8 0.5 . 1 . . . . . 692 VAL C . 12019 1 223 . 1 1 39 39 VAL CA C 13 57.4 0.5 . 1 . . . . . 692 VAL CA . 12019 1 224 . 1 1 39 39 VAL CB C 13 33.4 0.5 . 1 . . . . . 692 VAL CB . 12019 1 225 . 1 1 39 39 VAL CG1 C 13 23.3 0.5 . 1 . . . . . 692 VAL CG1 . 12019 1 226 . 1 1 39 39 VAL CG2 C 13 21.7 0.5 . 1 . . . . . 692 VAL CG2 . 12019 1 227 . 1 1 39 39 VAL N N 15 109.3 2 . 1 . . . . . 692 VAL N . 12019 1 228 . 1 1 40 40 PRO C C 13 177 0.5 . 1 . . . . . 693 PRO C . 12019 1 229 . 1 1 40 40 PRO CA C 13 64 0.5 . 1 . . . . . 693 PRO CA . 12019 1 230 . 1 1 40 40 PRO CB C 13 31.8 0.5 . 1 . . . . . 693 PRO CB . 12019 1 231 . 1 1 40 40 PRO CD C 13 50.4 0.5 . 1 . . . . . 693 PRO CD . 12019 1 232 . 1 1 40 40 PRO CG C 13 27.5 0.5 . 1 . . . . . 693 PRO CG . 12019 1 233 . 1 1 40 40 PRO N N 15 139.9 2 . 1 . . . . . 693 PRO N . 12019 1 234 . 1 1 41 41 ALA C C 13 178.2 0.5 . 1 . . . . . 694 ALA C . 12019 1 235 . 1 1 41 41 ALA CA C 13 53.2 0.5 . 1 . . . . . 694 ALA CA . 12019 1 236 . 1 1 41 41 ALA CB C 13 19 0.5 . 1 . . . . . 694 ALA CB . 12019 1 237 . 1 1 41 41 ALA N N 15 115.9 2 . 1 . . . . . 694 ALA N . 12019 1 238 . 1 1 42 42 LEU C C 13 176.3 0.5 . 1 . . . . . 695 LEU C . 12019 1 239 . 1 1 42 42 LEU CA C 13 55.3 0.5 . 1 . . . . . 695 LEU CA . 12019 1 240 . 1 1 42 42 LEU CB C 13 44.1 0.5 . 1 . . . . . 695 LEU CB . 12019 1 241 . 1 1 42 42 LEU CD1 C 13 22.8 0.5 . 2 . . . . . 695 LEU CD1 . 12019 1 242 . 1 1 42 42 LEU CD2 C 13 24.3 0.5 . 2 . . . . . 695 LEU CD2 . 12019 1 243 . 1 1 42 42 LEU CG C 13 26.5 0.5 . 1 . . . . . 695 LEU CG . 12019 1 244 . 1 1 42 42 LEU N N 15 113.4 2 . 1 . . . . . 695 LEU N . 12019 1 245 . 1 1 43 43 TRP C C 13 174.3 0.5 . 1 . . . . . 696 TRP C . 12019 1 246 . 1 1 43 43 TRP CA C 13 55.2 0.5 . 1 . . . . . 696 TRP CA . 12019 1 247 . 1 1 43 43 TRP CB C 13 34.5 0.5 . 1 . . . . . 696 TRP CB . 12019 1 248 . 1 1 43 43 TRP CD1 C 13 127.1 0.5 . 1 . . . . . 696 TRP CD1 . 12019 1 249 . 1 1 43 43 TRP CD2 C 13 130.6 0.5 . 1 . . . . . 696 TRP CD2 . 12019 1 250 . 1 1 43 43 TRP CE2 C 13 138.5 0.5 . 1 . . . . . 696 TRP CE2 . 12019 1 251 . 1 1 43 43 TRP CE3 C 13 119.6 0.5 . 1 . . . . . 696 TRP CE3 . 12019 1 252 . 1 1 43 43 TRP CG C 13 111.1 0.5 . 1 . . . . . 696 TRP CG . 12019 1 253 . 1 1 43 43 TRP CH2 C 13 125.8 0.5 . 1 . . . . . 696 TRP CH2 . 12019 1 254 . 1 1 43 43 TRP CZ2 C 13 113.8 0.5 . 1 . . . . . 696 TRP CZ2 . 12019 1 255 . 1 1 43 43 TRP CZ3 C 13 119.8 0.5 . 1 . . . . . 696 TRP CZ3 . 12019 1 256 . 1 1 43 43 TRP N N 15 118.7 2 . 1 . . . . . 696 TRP N . 12019 1 257 . 1 1 44 44 GLN C C 13 176.7 3 . 1 . . . . . 697 GLN C . 12019 1 258 . 1 1 44 44 GLN CA C 13 51.8 0.5 . 1 . . . . . 697 GLN CA . 12019 1 259 . 1 1 44 44 GLN CB C 13 32.5 0.5 . 1 . . . . . 697 GLN CB . 12019 1 260 . 1 1 44 44 GLN CD C 13 181.2 0.5 . 1 . . . . . 697 GLN CD . 12019 1 261 . 1 1 44 44 GLN CG C 13 33.8 0.5 . 1 . . . . . 697 GLN CG . 12019 1 262 . 1 1 44 44 GLN N N 15 122.8 7 . 1 . . . . . 697 GLN N . 12019 1 263 . 1 1 45 45 LEU C C 13 175.9 0.5 . 1 . . . . . 698 LEU C . 12019 1 264 . 1 1 45 45 LEU CA C 13 57.2 0.5 . 1 . . . . . 698 LEU CA . 12019 1 265 . 1 1 45 45 LEU CB C 13 43.8 0.5 . 1 . . . . . 698 LEU CB . 12019 1 266 . 1 1 45 45 LEU CD1 C 13 22.6 0.5 . 2 . . . . . 698 LEU CD1 . 12019 1 267 . 1 1 45 45 LEU CD2 C 13 24.5 0.5 . 2 . . . . . 698 LEU CD2 . 12019 1 268 . 1 1 45 45 LEU CG C 13 26.7 0.5 . 1 . . . . . 698 LEU CG . 12019 1 269 . 1 1 45 45 LEU N N 15 135.7 12 . 1 . . . . . 698 LEU N . 12019 1 270 . 1 1 46 46 GLN CA C 13 54 0.5 . 1 . . . . . 699 GLN CA . 12019 1 271 . 1 1 46 46 GLN CB C 13 36.8 0.5 . 1 . . . . . 699 GLN CB . 12019 1 272 . 1 1 46 46 GLN CD C 13 181.1 0.5 . 1 . . . . . 699 GLN CD . 12019 1 273 . 1 1 46 46 GLN CG C 13 31.1 0.5 . 1 . . . . . 699 GLN CG . 12019 1 274 . 1 1 46 46 GLN N N 15 130.3 11 . 1 . . . . . 699 GLN N . 12019 1 stop_ save_