data_18470 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18470 _Entry.Title ; Cu(I) form gt CsoR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-17 _Entry.Accession_date 2012-05-17 _Entry.Last_release_date 2012-05-17 _Entry.Original_release_date 2012-05-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Cu(I) loaded form of geobacillus thermodenitrificans CsoR' _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 Harold Coyne . J. III . 18470 2 David Giedroc . P. . . 18470 3 Benjamin Kester . M. . . 18470 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indiana University' . 18470 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18470 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 297 18470 '15N chemical shifts' 98 18470 '1H chemical shifts' 98 18470 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 . . 2019-08-30 . original BMRB . 18470 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18472 'Apo form gt CsoR' 18470 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18470 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23001947 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignments of the homotetrameric (48 kD) copper sensor CsoR from Geobacillus thermodenitrificans in the apo- and Cu(I)-bound states: insights into copper-mediated allostery ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 279 _Citation.Page_last 283 _Citation.Year 2013 _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 Harold Coyne . J. III . 18470 1 2 David Giedroc . P. . . 18470 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18470 _Assembly.ID 1 _Assembly.Name 'Cu(I) gt CsoR' _Assembly.BMRB_code . _Assembly.Number_of_components 8 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12056 _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 'Cu(I) gt CsoR, 1' 1 $gt_CsoR A . yes native no no . . . 18470 1 2 'Cu(I) gt CsoR, 2' 1 $gt_CsoR B . yes native no no . . . 18470 1 3 'Cu(I) gt CsoR, 3' 1 $gt_CsoR C . yes native no no . . . 18470 1 4 'Cu(I) gt CsoR, 4' 1 $gt_CsoR D . yes native no no . . . 18470 1 5 'Cu(I), 1' 2 $entity_CU1 A . no native no no . . . 18470 1 6 'Cu(I), 2' 2 $entity_CU1 B . no native no no . . . 18470 1 7 'Cu(I), 3' 2 $entity_CU1 C . no native no no . . . 18470 1 8 'Cu(I), 4' 2 $entity_CU1 D . no native no no . . . 18470 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gt_CsoR _Entity.Sf_category entity _Entity.Sf_framecode gt_CsoR _Entity.Entry_ID 18470 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name gt_CsoR _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 ; MAHPSQEEHVLHGTMIPRTK EEIENIMKRLKRIEGQVRGV QKMVEDNRYCIDILVQISAI QAALRQVGMQLLERHANHCV AKAIREGSGEQSLRELMDVI KQFAK ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'The wild type residue Threonine position 2 was replaced by an Alanine at position 2 upon vector construction.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18470 1 2 . ALA . 18470 1 3 . HIS . 18470 1 4 . PRO . 18470 1 5 . SER . 18470 1 6 . GLN . 18470 1 7 . GLU . 18470 1 8 . GLU . 18470 1 9 . HIS . 18470 1 10 . VAL . 18470 1 11 . LEU . 18470 1 12 . HIS . 18470 1 13 . GLY . 18470 1 14 . THR . 18470 1 15 . MET . 18470 1 16 . ILE . 18470 1 17 . PRO . 18470 1 18 . ARG . 18470 1 19 . THR . 18470 1 20 . LYS . 18470 1 21 . GLU . 18470 1 22 . GLU . 18470 1 23 . ILE . 18470 1 24 . GLU . 18470 1 25 . ASN . 18470 1 26 . ILE . 18470 1 27 . MET . 18470 1 28 . LYS . 18470 1 29 . ARG . 18470 1 30 . LEU . 18470 1 31 . LYS . 18470 1 32 . ARG . 18470 1 33 . ILE . 18470 1 34 . GLU . 18470 1 35 . GLY . 18470 1 36 . GLN . 18470 1 37 . VAL . 18470 1 38 . ARG . 18470 1 39 . GLY . 18470 1 40 . VAL . 18470 1 41 . GLN . 18470 1 42 . LYS . 18470 1 43 . MET . 18470 1 44 . VAL . 18470 1 45 . GLU . 18470 1 46 . ASP . 18470 1 47 . ASN . 18470 1 48 . ARG . 18470 1 49 . TYR . 18470 1 50 . CYS . 18470 1 51 . ILE . 18470 1 52 . ASP . 18470 1 53 . ILE . 18470 1 54 . LEU . 18470 1 55 . VAL . 18470 1 56 . GLN . 18470 1 57 . ILE . 18470 1 58 . SER . 18470 1 59 . ALA . 18470 1 60 . ILE . 18470 1 61 . GLN . 18470 1 62 . ALA . 18470 1 63 . ALA . 18470 1 64 . LEU . 18470 1 65 . ARG . 18470 1 66 . GLN . 18470 1 67 . VAL . 18470 1 68 . GLY . 18470 1 69 . MET . 18470 1 70 . GLN . 18470 1 71 . LEU . 18470 1 72 . LEU . 18470 1 73 . GLU . 18470 1 74 . ARG . 18470 1 75 . HIS . 18470 1 76 . ALA . 18470 1 77 . ASN . 18470 1 78 . HIS . 18470 1 79 . CYS . 18470 1 80 . VAL . 18470 1 81 . ALA . 18470 1 82 . LYS . 18470 1 83 . ALA . 18470 1 84 . ILE . 18470 1 85 . ARG . 18470 1 86 . GLU . 18470 1 87 . GLY . 18470 1 88 . SER . 18470 1 89 . GLY . 18470 1 90 . GLU . 18470 1 91 . GLN . 18470 1 92 . SER . 18470 1 93 . LEU . 18470 1 94 . ARG . 18470 1 95 . GLU . 18470 1 96 . LEU . 18470 1 97 . MET . 18470 1 98 . ASP . 18470 1 99 . VAL . 18470 1 100 . ILE . 18470 1 101 . LYS . 18470 1 102 . GLN . 18470 1 103 . PHE . 18470 1 104 . ALA . 18470 1 105 . LYS . 18470 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 . MET 1 1 18470 1 . ALA 2 2 18470 1 . HIS 3 3 18470 1 . PRO 4 4 18470 1 . SER 5 5 18470 1 . GLN 6 6 18470 1 . GLU 7 7 18470 1 . GLU 8 8 18470 1 . HIS 9 9 18470 1 . VAL 10 10 18470 1 . LEU 11 11 18470 1 . HIS 12 12 18470 1 . GLY 13 13 18470 1 . THR 14 14 18470 1 . MET 15 15 18470 1 . ILE 16 16 18470 1 . PRO 17 17 18470 1 . ARG 18 18 18470 1 . THR 19 19 18470 1 . LYS 20 20 18470 1 . GLU 21 21 18470 1 . GLU 22 22 18470 1 . ILE 23 23 18470 1 . GLU 24 24 18470 1 . ASN 25 25 18470 1 . ILE 26 26 18470 1 . MET 27 27 18470 1 . LYS 28 28 18470 1 . ARG 29 29 18470 1 . LEU 30 30 18470 1 . LYS 31 31 18470 1 . ARG 32 32 18470 1 . ILE 33 33 18470 1 . GLU 34 34 18470 1 . GLY 35 35 18470 1 . GLN 36 36 18470 1 . VAL 37 37 18470 1 . ARG 38 38 18470 1 . GLY 39 39 18470 1 . VAL 40 40 18470 1 . GLN 41 41 18470 1 . LYS 42 42 18470 1 . MET 43 43 18470 1 . VAL 44 44 18470 1 . GLU 45 45 18470 1 . ASP 46 46 18470 1 . ASN 47 47 18470 1 . ARG 48 48 18470 1 . TYR 49 49 18470 1 . CYS 50 50 18470 1 . ILE 51 51 18470 1 . ASP 52 52 18470 1 . ILE 53 53 18470 1 . LEU 54 54 18470 1 . VAL 55 55 18470 1 . GLN 56 56 18470 1 . ILE 57 57 18470 1 . SER 58 58 18470 1 . ALA 59 59 18470 1 . ILE 60 60 18470 1 . GLN 61 61 18470 1 . ALA 62 62 18470 1 . ALA 63 63 18470 1 . LEU 64 64 18470 1 . ARG 65 65 18470 1 . GLN 66 66 18470 1 . VAL 67 67 18470 1 . GLY 68 68 18470 1 . MET 69 69 18470 1 . GLN 70 70 18470 1 . LEU 71 71 18470 1 . LEU 72 72 18470 1 . GLU 73 73 18470 1 . ARG 74 74 18470 1 . HIS 75 75 18470 1 . ALA 76 76 18470 1 . ASN 77 77 18470 1 . HIS 78 78 18470 1 . CYS 79 79 18470 1 . VAL 80 80 18470 1 . ALA 81 81 18470 1 . LYS 82 82 18470 1 . ALA 83 83 18470 1 . ILE 84 84 18470 1 . ARG 85 85 18470 1 . GLU 86 86 18470 1 . GLY 87 87 18470 1 . SER 88 88 18470 1 . GLY 89 89 18470 1 . GLU 90 90 18470 1 . GLN 91 91 18470 1 . SER 92 92 18470 1 . LEU 93 93 18470 1 . ARG 94 94 18470 1 . GLU 95 95 18470 1 . LEU 96 96 18470 1 . MET 97 97 18470 1 . ASP 98 98 18470 1 . VAL 99 99 18470 1 . ILE 100 100 18470 1 . LYS 101 101 18470 1 . GLN 102 102 18470 1 . PHE 103 103 18470 1 . ALA 104 104 18470 1 . LYS 105 105 18470 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 18470 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name entity_CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _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 'COPPER (I) ION' BMRB 18470 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 18470 2 CU1 'Three letter code' 18470 2 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 1 CU1 $chem_comp_CU1 18470 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CU1 CU 18470 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 18470 _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 $gt_CsoR . 33940 organism . 'Geobacillus thermodenitrifcans' 'Geobacillus thermodenitrifcans' . . Bacteria . Geobacillus thermodenitrifcans NG80-2 . . . . . . . . . . CsoR . 18470 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 18470 _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 $gt_CsoR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 15b' . . . 18470 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 18470 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _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 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=1S/Cu/q+1 InChI InChI 1.03 18470 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 18470 CU1 [Cu+] SMILES ACDLabs 10.04 18470 CU1 [Cu+] SMILES CACTVS 3.341 18470 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 18470 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 18470 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18470 CU1 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 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18470 CU1 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 18470 CU1 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 CU CU CU CU . CU . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18470 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18470 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Cu(I) gt CsoR' '[U-100% 13C; U-100% 15N; U-70% 2H]' . . 1 $gt_CsoR . . . 0.4 0.8 mM . . . . 18470 1 2 'Cu(I) ion' 'natural abundance' . . 2 $entity_CU1 . . . 0.4 0.8 mM . . . . 18470 1 3 NaCl 'natural abundance' . . . . . . 115 . . mM . . . . 18470 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 18470 1 5 EDTA 'natural abundance' . . . . . . 3 . . mM . . . . 18470 1 6 ARG 'natural abundance' . . . . . . 20 . . mM . . . . 18470 1 7 GLU 'natural abundance' . . . . . . 20 . . mM . . . . 18470 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 18470 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '115 mM NaCl, 5mM TCEP, 3mM EDTA, 20mM ARG, 20 mM GLU' 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' 0.115 . M 18470 1 pH 6.0 . pH 18470 1 pressure 1 . atm 18470 1 temperature 322 . K 18470 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18470 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18470 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 18470 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18470 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryo probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18470 _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 spectrometer_1 Varian INOVA . 800 'cryo probe' . . 18470 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 18470 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18470 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 18470 _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 0.00 na indirect 0.251449530 . . . . . 18470 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18470 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18470 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 18470 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18470 1 2 '3D HNCA' . . . 18470 1 3 '3D HNCACB' . . . 18470 1 4 '3D HNCO' . . . 18470 1 5 '3D HN(CO)CA' . . . 18470 1 6 '3D HN(CA)CO' . . . 18470 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 4 4 PRO C C 13 177.046 0.033 . 1 . . . . . 4 P C . 18470 1 2 . 1 1 4 4 PRO CA C 13 63.331 0.001 . 1 . . . . . 4 P CA . 18470 1 3 . 1 1 4 4 PRO CB C 13 31.584 0.000 . 1 . . . . . 4 P CB . 18470 1 4 . 1 1 5 5 SER H H 1 8.455 0.005 . 1 . . . . . 5 S HN . 18470 1 5 . 1 1 5 5 SER C C 13 174.764 0.009 . 1 . . . . . 5 S C . 18470 1 6 . 1 1 5 5 SER CA C 13 58.469 0.021 . 1 . . . . . 5 S CA . 18470 1 7 . 1 1 5 5 SER CB C 13 63.309 0.038 . 1 . . . . . 5 S CB . 18470 1 8 . 1 1 5 5 SER N N 15 116.671 0.032 . 1 . . . . . 5 S N . 18470 1 9 . 1 1 6 6 GLN H H 1 8.248 0.001 . 1 . . . . . 6 Q HN . 18470 1 10 . 1 1 6 6 GLN C C 13 175.800 0.033 . 1 . . . . . 6 Q C . 18470 1 11 . 1 1 6 6 GLN CA C 13 55.837 0.005 . 1 . . . . . 6 Q CA . 18470 1 12 . 1 1 6 6 GLN CB C 13 29.008 0.000 . 1 . . . . . 6 Q CB . 18470 1 13 . 1 1 6 6 GLN N N 15 121.997 0.033 . 1 . . . . . 6 Q N . 18470 1 14 . 1 1 7 7 GLU H H 1 8.170 0.001 . 1 . . . . . 7 E HN . 18470 1 15 . 1 1 7 7 GLU C C 13 176.358 0.000 . 1 . . . . . 7 E C . 18470 1 16 . 1 1 7 7 GLU CA C 13 56.362 0.018 . 1 . . . . . 7 E CA . 18470 1 17 . 1 1 7 7 GLU CB C 13 29.971 0.000 . 1 . . . . . 7 E CB . 18470 1 18 . 1 1 7 7 GLU N N 15 121.875 0.005 . 1 . . . . . 7 E N . 18470 1 19 . 1 1 8 8 GLU H H 1 8.165 0.001 . 1 . . . . . 8 E HN . 18470 1 20 . 1 1 8 8 GLU C C 13 176.305 0.002 . 1 . . . . . 8 E C . 18470 1 21 . 1 1 8 8 GLU CA C 13 56.543 0.011 . 1 . . . . . 8 E CA . 18470 1 22 . 1 1 8 8 GLU CB C 13 29.883 0.007 . 1 . . . . . 8 E CB . 18470 1 23 . 1 1 8 8 GLU N N 15 121.873 0.012 . 1 . . . . . 8 E N . 18470 1 24 . 1 1 9 9 HIS H H 1 8.368 0.002 . 1 . . . . . 9 H HN . 18470 1 25 . 1 1 9 9 HIS C C 13 174.556 0.014 . 1 . . . . . 9 H C . 18470 1 26 . 1 1 9 9 HIS CA C 13 55.429 0.017 . 1 . . . . . 9 H CA . 18470 1 27 . 1 1 9 9 HIS CB C 13 28.930 0.024 . 1 . . . . . 9 H CB . 18470 1 28 . 1 1 9 9 HIS N N 15 119.960 0.025 . 1 . . . . . 9 H N . 18470 1 29 . 1 1 10 10 VAL H H 1 7.907 0.002 . 1 . . . . . 10 V HN . 18470 1 30 . 1 1 10 10 VAL C C 13 176.120 0.023 . 1 . . . . . 10 V C . 18470 1 31 . 1 1 10 10 VAL CA C 13 62.275 0.018 . 1 . . . . . 10 V CA . 18470 1 32 . 1 1 10 10 VAL CB C 13 32.160 0.006 . 1 . . . . . 10 V CB . 18470 1 33 . 1 1 10 10 VAL N N 15 121.282 0.024 . 1 . . . . . 10 V N . 18470 1 34 . 1 1 11 11 LEU H H 1 8.135 0.001 . 1 . . . . . 11 L HN . 18470 1 35 . 1 1 11 11 LEU C C 13 176.756 0.016 . 1 . . . . . 11 L C . 18470 1 36 . 1 1 11 11 LEU CA C 13 54.977 0.027 . 1 . . . . . 11 L CA . 18470 1 37 . 1 1 11 11 LEU CB C 13 41.672 0.004 . 1 . . . . . 11 L CB . 18470 1 38 . 1 1 11 11 LEU N N 15 125.411 0.032 . 1 . . . . . 11 L N . 18470 1 39 . 1 1 12 12 HIS H H 1 7.677 0.002 . 1 . . . . . 12 H HN . 18470 1 40 . 1 1 12 12 HIS C C 13 174.750 0.015 . 1 . . . . . 12 H C . 18470 1 41 . 1 1 12 12 HIS CA C 13 54.193 0.005 . 1 . . . . . 12 H CA . 18470 1 42 . 1 1 12 12 HIS CB C 13 29.695 0.000 . 1 . . . . . 12 H CB . 18470 1 43 . 1 1 12 12 HIS N N 15 116.839 0.035 . 1 . . . . . 12 H N . 18470 1 44 . 1 1 13 13 GLY H H 1 8.529 0.004 . 1 . . . . . 13 G HN . 18470 1 45 . 1 1 13 13 GLY C C 13 173.602 0.014 . 1 . . . . . 13 G C . 18470 1 46 . 1 1 13 13 GLY CA C 13 44.724 0.025 . 1 . . . . . 13 G CA . 18470 1 47 . 1 1 13 13 GLY N N 15 108.501 0.041 . 1 . . . . . 13 G N . 18470 1 48 . 1 1 14 14 THR H H 1 8.134 0.004 . 1 . . . . . 14 T HN . 18470 1 49 . 1 1 14 14 THR C C 13 173.025 0.020 . 1 . . . . . 14 T C . 18470 1 50 . 1 1 14 14 THR CA C 13 63.644 0.017 . 1 . . . . . 14 T CA . 18470 1 51 . 1 1 14 14 THR CB C 13 69.281 0.013 . 1 . . . . . 14 T CB . 18470 1 52 . 1 1 14 14 THR N N 15 115.731 0.012 . 1 . . . . . 14 T N . 18470 1 53 . 1 1 15 15 MET H H 1 8.099 0.003 . 1 . . . . . 15 M HN . 18470 1 54 . 1 1 15 15 MET C C 13 176.022 0.011 . 1 . . . . . 15 M C . 18470 1 55 . 1 1 15 15 MET CA C 13 53.757 0.053 . 1 . . . . . 15 M CA . 18470 1 56 . 1 1 15 15 MET CB C 13 36.491 0.000 . 1 . . . . . 15 M CB . 18470 1 57 . 1 1 15 15 MET N N 15 122.617 0.029 . 1 . . . . . 15 M N . 18470 1 58 . 1 1 16 16 ILE H H 1 9.781 0.002 . 1 . . . . . 16 I HN . 18470 1 59 . 1 1 16 16 ILE C C 13 174.804 0.000 . 1 . . . . . 16 I C . 18470 1 60 . 1 1 16 16 ILE CA C 13 57.591 0.000 . 1 . . . . . 16 I CA . 18470 1 61 . 1 1 16 16 ILE CB C 13 36.960 0.000 . 1 . . . . . 16 I CB . 18470 1 62 . 1 1 16 16 ILE N N 15 133.457 0.023 . 1 . . . . . 16 I N . 18470 1 63 . 1 1 17 17 PRO C C 13 176.617 0.027 . 1 . . . . . 17 P C . 18470 1 64 . 1 1 17 17 PRO CA C 13 63.084 0.026 . 1 . . . . . 17 P CA . 18470 1 65 . 1 1 17 17 PRO CB C 13 31.648 0.000 . 1 . . . . . 17 P CB . 18470 1 66 . 1 1 18 18 ARG H H 1 8.967 0.004 . 1 . . . . . 18 R HN . 18470 1 67 . 1 1 18 18 ARG C C 13 177.891 0.013 . 1 . . . . . 18 R C . 18470 1 68 . 1 1 18 18 ARG CA C 13 55.856 0.033 . 1 . . . . . 18 R CA . 18470 1 69 . 1 1 18 18 ARG CB C 13 30.590 0.012 . 1 . . . . . 18 R CB . 18470 1 70 . 1 1 18 18 ARG N N 15 122.216 0.023 . 1 . . . . . 18 R N . 18470 1 71 . 1 1 19 19 THR H H 1 8.605 0.002 . 1 . . . . . 19 T HN . 18470 1 72 . 1 1 19 19 THR C C 13 175.319 0.014 . 1 . . . . . 19 T C . 18470 1 73 . 1 1 19 19 THR CA C 13 60.264 0.029 . 1 . . . . . 19 T CA . 18470 1 74 . 1 1 19 19 THR CB C 13 70.876 0.004 . 1 . . . . . 19 T CB . 18470 1 75 . 1 1 19 19 THR N N 15 114.291 0.035 . 1 . . . . . 19 T N . 18470 1 76 . 1 1 20 20 LYS H H 1 8.682 0.002 . 1 . . . . . 20 K HN . 18470 1 77 . 1 1 20 20 LYS C C 13 178.695 0.006 . 1 . . . . . 20 K C . 18470 1 78 . 1 1 20 20 LYS CA C 13 59.614 0.013 . 1 . . . . . 20 K CA . 18470 1 79 . 1 1 20 20 LYS CB C 13 31.499 0.001 . 1 . . . . . 20 K CB . 18470 1 80 . 1 1 20 20 LYS N N 15 121.287 0.021 . 1 . . . . . 20 K N . 18470 1 81 . 1 1 21 21 GLU H H 1 8.506 0.002 . 1 . . . . . 21 E HN . 18470 1 82 . 1 1 21 21 GLU C C 13 179.017 0.034 . 1 . . . . . 21 E C . 18470 1 83 . 1 1 21 21 GLU CA C 13 59.762 0.016 . 1 . . . . . 21 E CA . 18470 1 84 . 1 1 21 21 GLU CB C 13 28.705 0.032 . 1 . . . . . 21 E CB . 18470 1 85 . 1 1 21 21 GLU N N 15 118.711 0.052 . 1 . . . . . 21 E N . 18470 1 86 . 1 1 22 22 GLU H H 1 7.632 0.002 . 1 . . . . . 22 E HN . 18470 1 87 . 1 1 22 22 GLU C C 13 179.714 0.012 . 1 . . . . . 22 E C . 18470 1 88 . 1 1 22 22 GLU CA C 13 59.360 0.014 . 1 . . . . . 22 E CA . 18470 1 89 . 1 1 22 22 GLU CB C 13 30.516 0.007 . 1 . . . . . 22 E CB . 18470 1 90 . 1 1 22 22 GLU N N 15 120.646 0.023 . 1 . . . . . 22 E N . 18470 1 91 . 1 1 23 23 ILE H H 1 8.213 0.003 . 1 . . . . . 23 I HN . 18470 1 92 . 1 1 23 23 ILE C C 13 177.514 0.011 . 1 . . . . . 23 I C . 18470 1 93 . 1 1 23 23 ILE CA C 13 66.029 0.006 . 1 . . . . . 23 I CA . 18470 1 94 . 1 1 23 23 ILE CB C 13 37.928 0.017 . 1 . . . . . 23 I CB . 18470 1 95 . 1 1 23 23 ILE N N 15 119.661 0.030 . 1 . . . . . 23 I N . 18470 1 96 . 1 1 24 24 GLU H H 1 8.339 0.002 . 1 . . . . . 24 E HN . 18470 1 97 . 1 1 24 24 GLU C C 13 178.983 0.002 . 1 . . . . . 24 E C . 18470 1 98 . 1 1 24 24 GLU CA C 13 59.358 0.067 . 1 . . . . . 24 E CA . 18470 1 99 . 1 1 24 24 GLU CB C 13 28.855 0.001 . 1 . . . . . 24 E CB . 18470 1 100 . 1 1 24 24 GLU N N 15 119.368 0.034 . 1 . . . . . 24 E N . 18470 1 101 . 1 1 25 25 ASN H H 1 7.818 0.002 . 1 . . . . . 25 N HN . 18470 1 102 . 1 1 25 25 ASN C C 13 178.084 0.004 . 1 . . . . . 25 N C . 18470 1 103 . 1 1 25 25 ASN CA C 13 56.425 0.029 . 1 . . . . . 25 N CA . 18470 1 104 . 1 1 25 25 ASN CB C 13 38.602 0.000 . 1 . . . . . 25 N CB . 18470 1 105 . 1 1 25 25 ASN N N 15 117.339 0.005 . 1 . . . . . 25 N N . 18470 1 106 . 1 1 26 26 ILE H H 1 7.854 0.002 . 1 . . . . . 26 I HN . 18470 1 107 . 1 1 26 26 ILE C C 13 178.637 0.015 . 1 . . . . . 26 I C . 18470 1 108 . 1 1 26 26 ILE CA C 13 64.148 0.034 . 1 . . . . . 26 I CA . 18470 1 109 . 1 1 26 26 ILE CB C 13 37.451 0.021 . 1 . . . . . 26 I CB . 18470 1 110 . 1 1 26 26 ILE N N 15 119.914 0.020 . 1 . . . . . 26 I N . 18470 1 111 . 1 1 27 27 MET H H 1 9.082 0.003 . 1 . . . . . 27 M HN . 18470 1 112 . 1 1 27 27 MET C C 13 178.895 0.015 . 1 . . . . . 27 M C . 18470 1 113 . 1 1 27 27 MET CA C 13 57.506 0.029 . 1 . . . . . 27 M CA . 18470 1 114 . 1 1 27 27 MET CB C 13 30.248 0.000 . 1 . . . . . 27 M CB . 18470 1 115 . 1 1 27 27 MET N N 15 120.554 0.035 . 1 . . . . . 27 M N . 18470 1 116 . 1 1 28 28 LYS H H 1 8.093 0.003 . 1 . . . . . 28 K HN . 18470 1 117 . 1 1 28 28 LYS C C 13 180.108 0.007 . 1 . . . . . 28 K C . 18470 1 118 . 1 1 28 28 LYS CA C 13 59.873 0.015 . 1 . . . . . 28 K CA . 18470 1 119 . 1 1 28 28 LYS CB C 13 31.722 0.011 . 1 . . . . . 28 K CB . 18470 1 120 . 1 1 28 28 LYS N N 15 118.587 0.025 . 1 . . . . . 28 K N . 18470 1 121 . 1 1 29 29 ARG H H 1 7.202 0.002 . 1 . . . . . 29 R HN . 18470 1 122 . 1 1 29 29 ARG C C 13 179.889 0.010 . 1 . . . . . 29 R C . 18470 1 123 . 1 1 29 29 ARG CA C 13 58.661 0.049 . 1 . . . . . 29 R CA . 18470 1 124 . 1 1 29 29 ARG CB C 13 29.480 0.019 . 1 . . . . . 29 R CB . 18470 1 125 . 1 1 29 29 ARG N N 15 117.884 0.036 . 1 . . . . . 29 R N . 18470 1 126 . 1 1 30 30 LEU H H 1 8.460 0.003 . 1 . . . . . 30 L HN . 18470 1 127 . 1 1 30 30 LEU C C 13 179.295 0.040 . 1 . . . . . 30 L C . 18470 1 128 . 1 1 30 30 LEU CA C 13 57.524 0.019 . 1 . . . . . 30 L CA . 18470 1 129 . 1 1 30 30 LEU CB C 13 42.387 0.015 . 1 . . . . . 30 L CB . 18470 1 130 . 1 1 30 30 LEU N N 15 119.123 0.037 . 1 . . . . . 30 L N . 18470 1 131 . 1 1 31 31 LYS H H 1 8.996 0.003 . 1 . . . . . 31 K HN . 18470 1 132 . 1 1 31 31 LYS C C 13 179.875 0.002 . 1 . . . . . 31 K C . 18470 1 133 . 1 1 31 31 LYS CA C 13 58.764 0.039 . 1 . . . . . 31 K CA . 18470 1 134 . 1 1 31 31 LYS CB C 13 31.111 0.013 . 1 . . . . . 31 K CB . 18470 1 135 . 1 1 31 31 LYS N N 15 121.879 0.036 . 1 . . . . . 31 K N . 18470 1 136 . 1 1 32 32 ARG H H 1 7.445 0.003 . 1 . . . . . 32 R HN . 18470 1 137 . 1 1 32 32 ARG C C 13 179.293 0.039 . 1 . . . . . 32 R C . 18470 1 138 . 1 1 32 32 ARG CA C 13 59.160 0.037 . 1 . . . . . 32 R CA . 18470 1 139 . 1 1 32 32 ARG CB C 13 28.969 0.016 . 1 . . . . . 32 R CB . 18470 1 140 . 1 1 32 32 ARG N N 15 121.959 0.005 . 1 . . . . . 32 R N . 18470 1 141 . 1 1 33 33 ILE H H 1 7.684 0.002 . 1 . . . . . 33 I HN . 18470 1 142 . 1 1 33 33 ILE C C 13 177.650 0.008 . 1 . . . . . 33 I C . 18470 1 143 . 1 1 33 33 ILE CA C 13 64.945 0.042 . 1 . . . . . 33 I CA . 18470 1 144 . 1 1 33 33 ILE CB C 13 37.850 0.000 . 1 . . . . . 33 I CB . 18470 1 145 . 1 1 33 33 ILE N N 15 121.264 0.022 . 1 . . . . . 33 I N . 18470 1 146 . 1 1 34 34 GLU H H 1 8.364 0.002 . 1 . . . . . 34 E HN . 18470 1 147 . 1 1 34 34 GLU C C 13 178.296 0.015 . 1 . . . . . 34 E C . 18470 1 148 . 1 1 34 34 GLU CA C 13 60.158 0.021 . 1 . . . . . 34 E CA . 18470 1 149 . 1 1 34 34 GLU CB C 13 29.313 0.000 . 1 . . . . . 34 E CB . 18470 1 150 . 1 1 34 34 GLU N N 15 121.938 0.039 . 1 . . . . . 34 E N . 18470 1 151 . 1 1 35 35 GLY H H 1 7.986 0.002 . 1 . . . . . 35 G HN . 18470 1 152 . 1 1 35 35 GLY C C 13 177.390 0.038 . 1 . . . . . 35 G C . 18470 1 153 . 1 1 35 35 GLY CA C 13 47.069 0.085 . 1 . . . . . 35 G CA . 18470 1 154 . 1 1 35 35 GLY N N 15 105.329 0.033 . 1 . . . . . 35 G N . 18470 1 155 . 1 1 36 36 GLN H H 1 8.367 0.002 . 1 . . . . . 36 Q HN . 18470 1 156 . 1 1 36 36 GLN C C 13 179.927 0.004 . 1 . . . . . 36 Q C . 18470 1 157 . 1 1 36 36 GLN CA C 13 58.939 0.021 . 1 . . . . . 36 Q CA . 18470 1 158 . 1 1 36 36 GLN CB C 13 29.508 0.000 . 1 . . . . . 36 Q CB . 18470 1 159 . 1 1 36 36 GLN N N 15 123.832 0.031 . 1 . . . . . 36 Q N . 18470 1 160 . 1 1 37 37 VAL H H 1 8.555 0.002 . 1 . . . . . 37 V HN . 18470 1 161 . 1 1 37 37 VAL C C 13 178.448 0.004 . 1 . . . . . 37 V C . 18470 1 162 . 1 1 37 37 VAL CA C 13 66.837 0.027 . 1 . . . . . 37 V CA . 18470 1 163 . 1 1 37 37 VAL CB C 13 30.736 0.024 . 1 . . . . . 37 V CB . 18470 1 164 . 1 1 37 37 VAL N N 15 122.122 0.034 . 1 . . . . . 37 V N . 18470 1 165 . 1 1 38 38 ARG H H 1 8.039 0.002 . 1 . . . . . 38 R HN . 18470 1 166 . 1 1 38 38 ARG C C 13 179.415 0.000 . 1 . . . . . 38 R C . 18470 1 167 . 1 1 38 38 ARG CA C 13 59.797 0.033 . 1 . . . . . 38 R CA . 18470 1 168 . 1 1 38 38 ARG CB C 13 28.994 0.002 . 1 . . . . . 38 R CB . 18470 1 169 . 1 1 38 38 ARG N N 15 121.202 0.043 . 1 . . . . . 38 R N . 18470 1 170 . 1 1 39 39 GLY H H 1 8.318 0.002 . 1 . . . . . 39 G HN . 18470 1 171 . 1 1 39 39 GLY C C 13 176.791 0.009 . 1 . . . . . 39 G C . 18470 1 172 . 1 1 39 39 GLY CA C 13 47.137 0.000 . 1 . . . . . 39 G CA . 18470 1 173 . 1 1 39 39 GLY N N 15 108.979 0.053 . 1 . . . . . 39 G N . 18470 1 174 . 1 1 40 40 VAL H H 1 8.004 0.001 . 1 . . . . . 40 V HN . 18470 1 175 . 1 1 40 40 VAL C C 13 177.584 0.032 . 1 . . . . . 40 V C . 18470 1 176 . 1 1 40 40 VAL CA C 13 66.085 0.028 . 1 . . . . . 40 V CA . 18470 1 177 . 1 1 40 40 VAL CB C 13 30.829 0.000 . 1 . . . . . 40 V CB . 18470 1 178 . 1 1 40 40 VAL N N 15 122.605 0.009 . 1 . . . . . 40 V N . 18470 1 179 . 1 1 41 41 GLN H H 1 7.655 0.004 . 1 . . . . . 41 Q HN . 18470 1 180 . 1 1 41 41 GLN C C 13 177.550 0.015 . 1 . . . . . 41 Q C . 18470 1 181 . 1 1 41 41 GLN CA C 13 59.354 0.008 . 1 . . . . . 41 Q CA . 18470 1 182 . 1 1 41 41 GLN CB C 13 27.811 0.024 . 1 . . . . . 41 Q CB . 18470 1 183 . 1 1 41 41 GLN N N 15 119.340 0.045 . 1 . . . . . 41 Q N . 18470 1 184 . 1 1 42 42 LYS H H 1 7.430 0.002 . 1 . . . . . 42 K HN . 18470 1 185 . 1 1 42 42 LYS C C 13 178.072 0.004 . 1 . . . . . 42 K C . 18470 1 186 . 1 1 42 42 LYS CA C 13 58.239 0.032 . 1 . . . . . 42 K CA . 18470 1 187 . 1 1 42 42 LYS CB C 13 31.008 0.048 . 1 . . . . . 42 K CB . 18470 1 188 . 1 1 42 42 LYS N N 15 118.571 0.036 . 1 . . . . . 42 K N . 18470 1 189 . 1 1 43 43 MET H H 1 7.697 0.002 . 1 . . . . . 43 M HN . 18470 1 190 . 1 1 43 43 MET C C 13 178.371 0.022 . 1 . . . . . 43 M C . 18470 1 191 . 1 1 43 43 MET CA C 13 59.135 0.020 . 1 . . . . . 43 M CA . 18470 1 192 . 1 1 43 43 MET CB C 13 34.262 0.000 . 1 . . . . . 43 M CB . 18470 1 193 . 1 1 43 43 MET N N 15 116.511 0.030 . 1 . . . . . 43 M N . 18470 1 194 . 1 1 44 44 VAL H H 1 7.985 0.002 . 1 . . . . . 44 V HN . 18470 1 195 . 1 1 44 44 VAL C C 13 179.500 0.008 . 1 . . . . . 44 V C . 18470 1 196 . 1 1 44 44 VAL CA C 13 66.266 0.031 . 1 . . . . . 44 V CA . 18470 1 197 . 1 1 44 44 VAL CB C 13 30.586 0.000 . 1 . . . . . 44 V CB . 18470 1 198 . 1 1 44 44 VAL N N 15 119.109 0.011 . 1 . . . . . 44 V N . 18470 1 199 . 1 1 45 45 GLU H H 1 8.045 0.002 . 1 . . . . . 45 E HN . 18470 1 200 . 1 1 45 45 GLU C C 13 177.245 0.021 . 1 . . . . . 45 E C . 18470 1 201 . 1 1 45 45 GLU CA C 13 59.158 0.013 . 1 . . . . . 45 E CA . 18470 1 202 . 1 1 45 45 GLU CB C 13 29.273 0.048 . 1 . . . . . 45 E CB . 18470 1 203 . 1 1 45 45 GLU N N 15 121.446 0.028 . 1 . . . . . 45 E N . 18470 1 204 . 1 1 46 46 ASP H H 1 8.083 0.005 . 1 . . . . . 46 D HN . 18470 1 205 . 1 1 46 46 ASP C C 13 175.912 0.008 . 1 . . . . . 46 D C . 18470 1 206 . 1 1 46 46 ASP CA C 13 54.051 0.070 . 1 . . . . . 46 D CA . 18470 1 207 . 1 1 46 46 ASP CB C 13 40.126 0.000 . 1 . . . . . 46 D CB . 18470 1 208 . 1 1 46 46 ASP N N 15 117.205 0.022 . 1 . . . . . 46 D N . 18470 1 209 . 1 1 47 47 ASN H H 1 8.040 0.002 . 1 . . . . . 47 N HN . 18470 1 210 . 1 1 47 47 ASN C C 13 174.520 0.009 . 1 . . . . . 47 N C . 18470 1 211 . 1 1 47 47 ASN CA C 13 54.316 0.070 . 1 . . . . . 47 N CA . 18470 1 212 . 1 1 47 47 ASN CB C 13 37.124 0.110 . 1 . . . . . 47 N CB . 18470 1 213 . 1 1 47 47 ASN N N 15 117.370 0.012 . 1 . . . . . 47 N N . 18470 1 214 . 1 1 48 48 ARG H H 1 7.888 0.002 . 1 . . . . . 48 R HN . 18470 1 215 . 1 1 48 48 ARG C C 13 176.005 0.026 . 1 . . . . . 48 R C . 18470 1 216 . 1 1 48 48 ARG CA C 13 54.704 0.030 . 1 . . . . . 48 R CA . 18470 1 217 . 1 1 48 48 ARG CB C 13 28.832 0.004 . 1 . . . . . 48 R CB . 18470 1 218 . 1 1 48 48 ARG N N 15 112.979 0.008 . 1 . . . . . 48 R N . 18470 1 219 . 1 1 49 49 TYR H H 1 8.529 0.001 . 1 . . . . . 49 Y HN . 18470 1 220 . 1 1 49 49 TYR C C 13 177.215 0.015 . 1 . . . . . 49 Y C . 18470 1 221 . 1 1 49 49 TYR CA C 13 57.340 0.021 . 1 . . . . . 49 Y CA . 18470 1 222 . 1 1 49 49 TYR CB C 13 38.295 0.046 . 1 . . . . . 49 Y CB . 18470 1 223 . 1 1 49 49 TYR N N 15 121.471 0.029 . 1 . . . . . 49 Y N . 18470 1 224 . 1 1 50 50 CYS H H 1 7.419 0.002 . 1 . . . . . 50 C HN . 18470 1 225 . 1 1 50 50 CYS C C 13 177.153 0.000 . 1 . . . . . 50 C C . 18470 1 226 . 1 1 50 50 CYS CA C 13 61.427 0.000 . 1 . . . . . 50 C CA . 18470 1 227 . 1 1 50 50 CYS CB C 13 33.154 0.000 . 1 . . . . . 50 C CB . 18470 1 228 . 1 1 50 50 CYS N N 15 126.556 0.039 . 1 . . . . . 50 C N . 18470 1 229 . 1 1 51 51 ILE C C 13 175.971 0.000 . 1 . . . . . 51 I C . 18470 1 230 . 1 1 51 51 ILE CA C 13 61.206 0.056 . 1 . . . . . 51 I CA . 18470 1 231 . 1 1 51 51 ILE CB C 13 34.532 0.000 . 1 . . . . . 51 I CB . 18470 1 232 . 1 1 52 52 ASP H H 1 6.743 0.002 . 1 . . . . . 52 D HN . 18470 1 233 . 1 1 52 52 ASP C C 13 179.196 0.000 . 1 . . . . . 52 D C . 18470 1 234 . 1 1 52 52 ASP CA C 13 57.174 0.014 . 1 . . . . . 52 D CA . 18470 1 235 . 1 1 52 52 ASP CB C 13 39.517 0.021 . 1 . . . . . 52 D CB . 18470 1 236 . 1 1 52 52 ASP N N 15 118.418 0.018 . 1 . . . . . 52 D N . 18470 1 237 . 1 1 53 53 ILE H H 1 7.178 0.001 . 1 . . . . . 53 I HN . 18470 1 238 . 1 1 53 53 ILE C C 13 178.205 0.724 . 1 . . . . . 53 I C . 18470 1 239 . 1 1 53 53 ILE CA C 13 65.060 0.016 . 1 . . . . . 53 I CA . 18470 1 240 . 1 1 53 53 ILE CB C 13 37.373 0.000 . 1 . . . . . 53 I CB . 18470 1 241 . 1 1 53 53 ILE N N 15 118.717 0.046 . 1 . . . . . 53 I N . 18470 1 242 . 1 1 54 54 LEU H H 1 8.058 0.001 . 1 . . . . . 54 L HN . 18470 1 243 . 1 1 54 54 LEU C C 13 179.168 0.000 . 1 . . . . . 54 L C . 18470 1 244 . 1 1 54 54 LEU CA C 13 58.362 0.021 . 1 . . . . . 54 L CA . 18470 1 245 . 1 1 54 54 LEU CB C 13 41.607 0.000 . 1 . . . . . 54 L CB . 18470 1 246 . 1 1 54 54 LEU N N 15 121.401 0.038 . 1 . . . . . 54 L N . 18470 1 247 . 1 1 55 55 VAL H H 1 8.286 0.003 . 1 . . . . . 55 V HN . 18470 1 248 . 1 1 55 55 VAL C C 13 179.246 0.004 . 1 . . . . . 55 V C . 18470 1 249 . 1 1 55 55 VAL CA C 13 66.551 0.022 . 1 . . . . . 55 V CA . 18470 1 250 . 1 1 55 55 VAL CB C 13 31.523 0.000 . 1 . . . . . 55 V CB . 18470 1 251 . 1 1 55 55 VAL N N 15 119.692 0.035 . 1 . . . . . 55 V N . 18470 1 252 . 1 1 56 56 GLN H H 1 7.260 0.003 . 1 . . . . . 56 Q HN . 18470 1 253 . 1 1 56 56 GLN C C 13 178.882 0.008 . 1 . . . . . 56 Q C . 18470 1 254 . 1 1 56 56 GLN CA C 13 57.926 0.015 . 1 . . . . . 56 Q CA . 18470 1 255 . 1 1 56 56 GLN CB C 13 27.432 0.000 . 1 . . . . . 56 Q CB . 18470 1 256 . 1 1 56 56 GLN N N 15 119.459 0.041 . 1 . . . . . 56 Q N . 18470 1 257 . 1 1 57 57 ILE H H 1 8.490 0.002 . 1 . . . . . 57 I HN . 18470 1 258 . 1 1 57 57 ILE C C 13 177.909 0.000 . 1 . . . . . 57 I C . 18470 1 259 . 1 1 57 57 ILE CA C 13 65.642 0.006 . 1 . . . . . 57 I CA . 18470 1 260 . 1 1 57 57 ILE CB C 13 36.710 0.126 . 1 . . . . . 57 I CB . 18470 1 261 . 1 1 57 57 ILE N N 15 120.545 0.016 . 1 . . . . . 57 I N . 18470 1 262 . 1 1 58 58 SER H H 1 8.196 0.004 . 1 . . . . . 58 S HN . 18470 1 263 . 1 1 58 58 SER C C 13 176.926 0.000 . 1 . . . . . 58 S C . 18470 1 264 . 1 1 58 58 SER CA C 13 61.610 0.020 . 1 . . . . . 58 S CA . 18470 1 265 . 1 1 58 58 SER N N 15 116.075 0.035 . 1 . . . . . 58 S N . 18470 1 266 . 1 1 59 59 ALA H H 1 7.633 0.002 . 1 . . . . . 59 A HN . 18470 1 267 . 1 1 59 59 ALA C C 13 181.190 0.021 . 1 . . . . . 59 A C . 18470 1 268 . 1 1 59 59 ALA CA C 13 54.855 0.040 . 1 . . . . . 59 A CA . 18470 1 269 . 1 1 59 59 ALA CB C 13 17.260 0.015 . 1 . . . . . 59 A CB . 18470 1 270 . 1 1 59 59 ALA N N 15 125.390 0.012 . 1 . . . . . 59 A N . 18470 1 271 . 1 1 60 60 ILE H H 1 8.152 0.006 . 1 . . . . . 60 I HN . 18470 1 272 . 1 1 60 60 ILE C C 13 177.994 0.000 . 1 . . . . . 60 I C . 18470 1 273 . 1 1 60 60 ILE CA C 13 65.262 0.029 . 1 . . . . . 60 I CA . 18470 1 274 . 1 1 60 60 ILE CB C 13 37.887 0.000 . 1 . . . . . 60 I CB . 18470 1 275 . 1 1 60 60 ILE N N 15 122.192 0.024 . 1 . . . . . 60 I N . 18470 1 276 . 1 1 61 61 GLN H H 1 8.338 0.003 . 1 . . . . . 61 Q HN . 18470 1 277 . 1 1 61 61 GLN C C 13 179.033 0.041 . 1 . . . . . 61 Q C . 18470 1 278 . 1 1 61 61 GLN CA C 13 59.184 0.024 . 1 . . . . . 61 Q CA . 18470 1 279 . 1 1 61 61 GLN CB C 13 28.945 0.000 . 1 . . . . . 61 Q CB . 18470 1 280 . 1 1 61 61 GLN N N 15 119.012 0.015 . 1 . . . . . 61 Q N . 18470 1 281 . 1 1 62 62 ALA H H 1 7.951 0.003 . 1 . . . . . 62 A HN . 18470 1 282 . 1 1 62 62 ALA C C 13 180.234 0.005 . 1 . . . . . 62 A C . 18470 1 283 . 1 1 62 62 ALA CA C 13 54.895 0.031 . 1 . . . . . 62 A CA . 18470 1 284 . 1 1 62 62 ALA CB C 13 17.697 0.000 . 1 . . . . . 62 A CB . 18470 1 285 . 1 1 62 62 ALA N N 15 121.690 0.009 . 1 . . . . . 62 A N . 18470 1 286 . 1 1 63 63 ALA H H 1 7.823 0.005 . 1 . . . . . 63 A HN . 18470 1 287 . 1 1 63 63 ALA C C 13 181.103 0.030 . 1 . . . . . 63 A C . 18470 1 288 . 1 1 63 63 ALA CA C 13 54.840 0.017 . 1 . . . . . 63 A CA . 18470 1 289 . 1 1 63 63 ALA CB C 13 18.380 0.023 . 1 . . . . . 63 A CB . 18470 1 290 . 1 1 63 63 ALA N N 15 122.601 0.047 . 1 . . . . . 63 A N . 18470 1 291 . 1 1 64 64 LEU H H 1 8.645 0.002 . 1 . . . . . 64 L HN . 18470 1 292 . 1 1 64 64 LEU C C 13 178.602 0.000 . 1 . . . . . 64 L C . 18470 1 293 . 1 1 64 64 LEU CA C 13 57.404 0.044 . 1 . . . . . 64 L CA . 18470 1 294 . 1 1 64 64 LEU CB C 13 41.566 0.005 . 1 . . . . . 64 L CB . 18470 1 295 . 1 1 64 64 LEU N N 15 120.620 0.059 . 1 . . . . . 64 L N . 18470 1 296 . 1 1 65 65 ARG H H 1 8.200 0.002 . 1 . . . . . 65 R HN . 18470 1 297 . 1 1 65 65 ARG C C 13 178.678 0.022 . 1 . . . . . 65 R C . 18470 1 298 . 1 1 65 65 ARG CA C 13 59.241 0.008 . 1 . . . . . 65 R CA . 18470 1 299 . 1 1 65 65 ARG CB C 13 29.233 0.006 . 1 . . . . . 65 R CB . 18470 1 300 . 1 1 65 65 ARG N N 15 120.790 0.040 . 1 . . . . . 65 R N . 18470 1 301 . 1 1 66 66 GLN H H 1 7.735 0.003 . 1 . . . . . 66 Q HN . 18470 1 302 . 1 1 66 66 GLN C C 13 179.141 0.004 . 1 . . . . . 66 Q C . 18470 1 303 . 1 1 66 66 GLN CA C 13 58.972 0.003 . 1 . . . . . 66 Q CA . 18470 1 304 . 1 1 66 66 GLN CB C 13 27.897 0.011 . 1 . . . . . 66 Q CB . 18470 1 305 . 1 1 66 66 GLN N N 15 118.366 0.006 . 1 . . . . . 66 Q N . 18470 1 306 . 1 1 67 67 VAL H H 1 7.843 0.002 . 1 . . . . . 67 V HN . 18470 1 307 . 1 1 67 67 VAL C C 13 177.858 0.016 . 1 . . . . . 67 V C . 18470 1 308 . 1 1 67 67 VAL CA C 13 65.728 0.048 . 1 . . . . . 67 V CA . 18470 1 309 . 1 1 67 67 VAL CB C 13 31.054 0.000 . 1 . . . . . 67 V CB . 18470 1 310 . 1 1 67 67 VAL N N 15 119.889 0.022 . 1 . . . . . 67 V N . 18470 1 311 . 1 1 68 68 GLY H H 1 8.639 0.002 . 1 . . . . . 68 G HN . 18470 1 312 . 1 1 68 68 GLY C C 13 174.644 0.004 . 1 . . . . . 68 G C . 18470 1 313 . 1 1 68 68 GLY CA C 13 47.344 0.072 . 1 . . . . . 68 G CA . 18470 1 314 . 1 1 68 68 GLY N N 15 107.675 0.031 . 1 . . . . . 68 G N . 18470 1 315 . 1 1 69 69 MET H H 1 8.513 0.002 . 1 . . . . . 69 M HN . 18470 1 316 . 1 1 69 69 MET C C 13 178.769 0.000 . 1 . . . . . 69 M C . 18470 1 317 . 1 1 69 69 MET CA C 13 56.903 0.018 . 1 . . . . . 69 M CA . 18470 1 318 . 1 1 69 69 MET CB C 13 30.539 0.000 . 1 . . . . . 69 M CB . 18470 1 319 . 1 1 69 69 MET N N 15 120.130 0.028 . 1 . . . . . 69 M N . 18470 1 320 . 1 1 70 70 GLN H H 1 8.017 0.002 . 1 . . . . . 70 Q HN . 18470 1 321 . 1 1 70 70 GLN C C 13 179.776 0.018 . 1 . . . . . 70 Q C . 18470 1 322 . 1 1 70 70 GLN CA C 13 59.118 0.029 . 1 . . . . . 70 Q CA . 18470 1 323 . 1 1 70 70 GLN CB C 13 27.750 0.022 . 1 . . . . . 70 Q CB . 18470 1 324 . 1 1 70 70 GLN N N 15 120.693 0.059 . 1 . . . . . 70 Q N . 18470 1 325 . 1 1 71 71 LEU H H 1 8.197 0.003 . 1 . . . . . 71 L HN . 18470 1 326 . 1 1 71 71 LEU C C 13 179.721 0.002 . 1 . . . . . 71 L C . 18470 1 327 . 1 1 71 71 LEU CA C 13 57.778 0.026 . 1 . . . . . 71 L CA . 18470 1 328 . 1 1 71 71 LEU CB C 13 41.527 0.000 . 1 . . . . . 71 L CB . 18470 1 329 . 1 1 71 71 LEU N N 15 120.758 0.048 . 1 . . . . . 71 L N . 18470 1 330 . 1 1 72 72 LEU H H 1 8.519 0.003 . 1 . . . . . 72 L HN . 18470 1 331 . 1 1 72 72 LEU C C 13 177.711 0.000 . 1 . . . . . 72 L C . 18470 1 332 . 1 1 72 72 LEU CA C 13 58.598 0.000 . 1 . . . . . 72 L CA . 18470 1 333 . 1 1 72 72 LEU CB C 13 41.553 0.000 . 1 . . . . . 72 L CB . 18470 1 334 . 1 1 72 72 LEU N N 15 123.462 0.023 . 1 . . . . . 72 L N . 18470 1 335 . 1 1 73 73 GLU C C 13 178.182 0.000 . 1 . . . . . 73 E C . 18470 1 336 . 1 1 73 73 GLU CA C 13 59.747 0.000 . 1 . . . . . 73 E CA . 18470 1 337 . 1 1 74 74 ARG H H 1 7.909 0.004 . 1 . . . . . 74 R HN . 18470 1 338 . 1 1 74 74 ARG C C 13 179.921 0.014 . 1 . . . . . 74 R C . 18470 1 339 . 1 1 74 74 ARG CA C 13 59.684 0.061 . 1 . . . . . 74 R CA . 18470 1 340 . 1 1 74 74 ARG CB C 13 29.929 0.000 . 1 . . . . . 74 R CB . 18470 1 341 . 1 1 74 74 ARG N N 15 120.210 0.017 . 1 . . . . . 74 R N . 18470 1 342 . 1 1 75 75 HIS H H 1 8.306 0.003 . 1 . . . . . 75 H HN . 18470 1 343 . 1 1 75 75 HIS C C 13 177.040 0.028 . 1 . . . . . 75 H C . 18470 1 344 . 1 1 75 75 HIS CA C 13 60.199 0.028 . 1 . . . . . 75 H CA . 18470 1 345 . 1 1 75 75 HIS CB C 13 30.914 0.000 . 1 . . . . . 75 H CB . 18470 1 346 . 1 1 75 75 HIS N N 15 120.730 0.027 . 1 . . . . . 75 H N . 18470 1 347 . 1 1 76 76 ALA H H 1 8.491 0.004 . 1 . . . . . 76 A HN . 18470 1 348 . 1 1 76 76 ALA C C 13 177.589 0.046 . 1 . . . . . 76 A C . 18470 1 349 . 1 1 76 76 ALA CA C 13 54.988 0.018 . 1 . . . . . 76 A CA . 18470 1 350 . 1 1 76 76 ALA CB C 13 18.113 0.015 . 1 . . . . . 76 A CB . 18470 1 351 . 1 1 76 76 ALA N N 15 119.724 0.026 . 1 . . . . . 76 A N . 18470 1 352 . 1 1 77 77 ASN H H 1 8.081 0.002 . 1 . . . . . 77 N HN . 18470 1 353 . 1 1 77 77 ASN C C 13 175.339 0.025 . 1 . . . . . 77 N C . 18470 1 354 . 1 1 77 77 ASN CA C 13 54.307 0.040 . 1 . . . . . 77 N CA . 18470 1 355 . 1 1 77 77 ASN CB C 13 38.607 0.025 . 1 . . . . . 77 N CB . 18470 1 356 . 1 1 77 77 ASN N N 15 110.732 0.023 . 1 . . . . . 77 N N . 18470 1 357 . 1 1 78 78 HIS H H 1 7.969 0.003 . 1 . . . . . 78 H HN . 18470 1 358 . 1 1 78 78 HIS C C 13 174.133 0.022 . 1 . . . . . 78 H C . 18470 1 359 . 1 1 78 78 HIS CA C 13 57.368 0.008 . 1 . . . . . 78 H CA . 18470 1 360 . 1 1 78 78 HIS CB C 13 29.864 0.000 . 1 . . . . . 78 H CB . 18470 1 361 . 1 1 78 78 HIS N N 15 116.625 0.024 . 1 . . . . . 78 H N . 18470 1 362 . 1 1 79 79 CYS H H 1 7.919 0.002 . 1 . . . . . 79 C HN . 18470 1 363 . 1 1 79 79 CYS C C 13 177.930 0.005 . 1 . . . . . 79 C C . 18470 1 364 . 1 1 79 79 CYS CA C 13 62.430 0.009 . 1 . . . . . 79 C CA . 18470 1 365 . 1 1 79 79 CYS CB C 13 32.023 0.031 . 1 . . . . . 79 C CB . 18470 1 366 . 1 1 79 79 CYS N N 15 126.932 0.037 . 1 . . . . . 79 C N . 18470 1 367 . 1 1 80 80 VAL H H 1 8.429 0.002 . 1 . . . . . 80 V HN . 18470 1 368 . 1 1 80 80 VAL C C 13 177.815 0.005 . 1 . . . . . 80 V C . 18470 1 369 . 1 1 80 80 VAL CA C 13 65.382 0.012 . 1 . . . . . 80 V CA . 18470 1 370 . 1 1 80 80 VAL CB C 13 29.228 0.002 . 1 . . . . . 80 V CB . 18470 1 371 . 1 1 80 80 VAL N N 15 118.191 0.022 . 1 . . . . . 80 V N . 18470 1 372 . 1 1 81 81 ALA H H 1 6.422 0.000 . 1 . . . . . 81 A HN . 18470 1 373 . 1 1 81 81 ALA C C 13 178.947 0.034 . 1 . . . . . 81 A C . 18470 1 374 . 1 1 81 81 ALA CA C 13 55.377 0.042 . 1 . . . . . 81 A CA . 18470 1 375 . 1 1 81 81 ALA CB C 13 17.280 0.008 . 1 . . . . . 81 A CB . 18470 1 376 . 1 1 81 81 ALA N N 15 120.844 0.017 . 1 . . . . . 81 A N . 18470 1 377 . 1 1 82 82 LYS H H 1 7.513 0.001 . 1 . . . . . 82 K HN . 18470 1 378 . 1 1 82 82 LYS C C 13 177.456 0.002 . 1 . . . . . 82 K C . 18470 1 379 . 1 1 82 82 LYS CA C 13 59.206 0.016 . 1 . . . . . 82 K CA . 18470 1 380 . 1 1 82 82 LYS CB C 13 31.646 0.021 . 1 . . . . . 82 K CB . 18470 1 381 . 1 1 82 82 LYS N N 15 118.576 0.020 . 1 . . . . . 82 K N . 18470 1 382 . 1 1 83 83 ALA H H 1 7.998 0.004 . 1 . . . . . 83 A HN . 18470 1 383 . 1 1 83 83 ALA C C 13 180.743 0.073 . 1 . . . . . 83 A C . 18470 1 384 . 1 1 83 83 ALA CA C 13 55.177 0.041 . 1 . . . . . 83 A CA . 18470 1 385 . 1 1 83 83 ALA CB C 13 18.464 0.004 . 1 . . . . . 83 A CB . 18470 1 386 . 1 1 83 83 ALA N N 15 122.332 0.013 . 1 . . . . . 83 A N . 18470 1 387 . 1 1 84 84 ILE H H 1 8.429 0.005 . 1 . . . . . 84 I HN . 18470 1 388 . 1 1 84 84 ILE C C 13 179.543 0.014 . 1 . . . . . 84 I C . 18470 1 389 . 1 1 84 84 ILE CA C 13 64.758 0.043 . 1 . . . . . 84 I CA . 18470 1 390 . 1 1 84 84 ILE CB C 13 37.348 0.107 . 1 . . . . . 84 I CB . 18470 1 391 . 1 1 84 84 ILE N N 15 116.611 0.038 . 1 . . . . . 84 I N . 18470 1 392 . 1 1 85 85 ARG H H 1 7.752 0.003 . 1 . . . . . 85 R HN . 18470 1 393 . 1 1 85 85 ARG C C 13 178.196 0.022 . 1 . . . . . 85 R C . 18470 1 394 . 1 1 85 85 ARG CA C 13 59.107 0.044 . 1 . . . . . 85 R CA . 18470 1 395 . 1 1 85 85 ARG CB C 13 29.929 0.000 . 1 . . . . . 85 R CB . 18470 1 396 . 1 1 85 85 ARG N N 15 120.566 0.040 . 1 . . . . . 85 R N . 18470 1 397 . 1 1 86 86 GLU H H 1 8.049 0.002 . 1 . . . . . 86 E HN . 18470 1 398 . 1 1 86 86 GLU C C 13 177.180 0.027 . 1 . . . . . 86 E C . 18470 1 399 . 1 1 86 86 GLU CA C 13 56.478 0.033 . 1 . . . . . 86 E CA . 18470 1 400 . 1 1 86 86 GLU CB C 13 29.549 0.041 . 1 . . . . . 86 E CB . 18470 1 401 . 1 1 86 86 GLU N N 15 116.390 0.029 . 1 . . . . . 86 E N . 18470 1 402 . 1 1 87 87 GLY H H 1 7.585 0.002 . 1 . . . . . 87 G HN . 18470 1 403 . 1 1 87 87 GLY C C 13 175.074 0.011 . 1 . . . . . 87 G C . 18470 1 404 . 1 1 87 87 GLY CA C 13 46.177 0.056 . 1 . . . . . 87 G CA . 18470 1 405 . 1 1 87 87 GLY N N 15 107.020 0.028 . 1 . . . . . 87 G N . 18470 1 406 . 1 1 88 88 SER H H 1 8.448 0.001 . 1 . . . . . 88 S HN . 18470 1 407 . 1 1 88 88 SER C C 13 175.208 0.028 . 1 . . . . . 88 S C . 18470 1 408 . 1 1 88 88 SER CA C 13 56.564 0.019 . 1 . . . . . 88 S CA . 18470 1 409 . 1 1 88 88 SER CB C 13 62.597 0.000 . 1 . . . . . 88 S CB . 18470 1 410 . 1 1 88 88 SER N N 15 117.576 0.053 . 1 . . . . . 88 S N . 18470 1 411 . 1 1 89 89 GLY H H 1 8.815 0.005 . 1 . . . . . 89 G HN . 18470 1 412 . 1 1 89 89 GLY C C 13 174.632 0.039 . 1 . . . . . 89 G C . 18470 1 413 . 1 1 89 89 GLY CA C 13 47.916 0.096 . 1 . . . . . 89 G CA . 18470 1 414 . 1 1 89 89 GLY N N 15 111.195 0.038 . 1 . . . . . 89 G N . 18470 1 415 . 1 1 90 90 GLU H H 1 8.813 0.003 . 1 . . . . . 90 E HN . 18470 1 416 . 1 1 90 90 GLU C C 13 178.947 0.014 . 1 . . . . . 90 E C . 18470 1 417 . 1 1 90 90 GLU CA C 13 60.538 0.002 . 1 . . . . . 90 E CA . 18470 1 418 . 1 1 90 90 GLU CB C 13 28.863 0.035 . 1 . . . . . 90 E CB . 18470 1 419 . 1 1 90 90 GLU N N 15 120.610 0.010 . 1 . . . . . 90 E N . 18470 1 420 . 1 1 91 91 GLN H H 1 8.067 0.006 . 1 . . . . . 91 Q HN . 18470 1 421 . 1 1 91 91 GLN C C 13 178.642 0.002 . 1 . . . . . 91 Q C . 18470 1 422 . 1 1 91 91 GLN CA C 13 58.729 0.017 . 1 . . . . . 91 Q CA . 18470 1 423 . 1 1 91 91 GLN CB C 13 27.377 0.015 . 1 . . . . . 91 Q CB . 18470 1 424 . 1 1 91 91 GLN N N 15 119.876 0.042 . 1 . . . . . 91 Q N . 18470 1 425 . 1 1 92 92 SER H H 1 7.637 0.002 . 1 . . . . . 92 S HN . 18470 1 426 . 1 1 92 92 SER C C 13 177.748 0.000 . 1 . . . . . 92 S C . 18470 1 427 . 1 1 92 92 SER CA C 13 62.773 0.019 . 1 . . . . . 92 S CA . 18470 1 428 . 1 1 92 92 SER N N 15 115.695 0.039 . 1 . . . . . 92 S N . 18470 1 429 . 1 1 93 93 LEU H H 1 8.625 0.001 . 1 . . . . . 93 L HN . 18470 1 430 . 1 1 93 93 LEU C C 13 177.968 0.046 . 1 . . . . . 93 L C . 18470 1 431 . 1 1 93 93 LEU CA C 13 57.480 0.049 . 1 . . . . . 93 L CA . 18470 1 432 . 1 1 93 93 LEU CB C 13 41.020 0.017 . 1 . . . . . 93 L CB . 18470 1 433 . 1 1 93 93 LEU N N 15 124.543 0.035 . 1 . . . . . 93 L N . 18470 1 434 . 1 1 94 94 ARG H H 1 7.790 0.003 . 1 . . . . . 94 R HN . 18470 1 435 . 1 1 94 94 ARG C C 13 179.020 0.000 . 1 . . . . . 94 R C . 18470 1 436 . 1 1 94 94 ARG CA C 13 59.563 0.043 . 1 . . . . . 94 R CA . 18470 1 437 . 1 1 94 94 ARG CB C 13 29.226 0.000 . 1 . . . . . 94 R CB . 18470 1 438 . 1 1 94 94 ARG N N 15 120.604 0.010 . 1 . . . . . 94 R N . 18470 1 439 . 1 1 95 95 GLU H H 1 7.579 0.006 . 1 . . . . . 95 E HN . 18470 1 440 . 1 1 95 95 GLU C C 13 178.911 0.077 . 1 . . . . . 95 E C . 18470 1 441 . 1 1 95 95 GLU CA C 13 58.260 0.027 . 1 . . . . . 95 E CA . 18470 1 442 . 1 1 95 95 GLU CB C 13 30.853 0.014 . 1 . . . . . 95 E CB . 18470 1 443 . 1 1 95 95 GLU N N 15 117.836 0.044 . 1 . . . . . 95 E N . 18470 1 444 . 1 1 96 96 LEU H H 1 7.659 0.006 . 1 . . . . . 96 L HN . 18470 1 445 . 1 1 96 96 LEU C C 13 178.546 0.010 . 1 . . . . . 96 L C . 18470 1 446 . 1 1 96 96 LEU CA C 13 57.568 0.015 . 1 . . . . . 96 L CA . 18470 1 447 . 1 1 96 96 LEU CB C 13 41.858 0.118 . 1 . . . . . 96 L CB . 18470 1 448 . 1 1 96 96 LEU N N 15 119.414 0.055 . 1 . . . . . 96 L N . 18470 1 449 . 1 1 97 97 MET H H 1 8.357 0.002 . 1 . . . . . 97 M HN . 18470 1 450 . 1 1 97 97 MET C C 13 178.677 0.002 . 1 . . . . . 97 M C . 18470 1 451 . 1 1 97 97 MET CA C 13 56.130 0.014 . 1 . . . . . 97 M CA . 18470 1 452 . 1 1 97 97 MET CB C 13 29.714 0.023 . 1 . . . . . 97 M CB . 18470 1 453 . 1 1 97 97 MET N N 15 117.226 0.028 . 1 . . . . . 97 M N . 18470 1 454 . 1 1 98 98 ASP H H 1 7.856 0.008 . 1 . . . . . 98 D HN . 18470 1 455 . 1 1 98 98 ASP C C 13 179.206 0.009 . 1 . . . . . 98 D C . 18470 1 456 . 1 1 98 98 ASP CA C 13 57.476 0.029 . 1 . . . . . 98 D CA . 18470 1 457 . 1 1 98 98 ASP CB C 13 39.949 0.010 . 1 . . . . . 98 D CB . 18470 1 458 . 1 1 98 98 ASP N N 15 119.900 0.012 . 1 . . . . . 98 D N . 18470 1 459 . 1 1 99 99 VAL H H 1 7.576 0.005 . 1 . . . . . 99 V HN . 18470 1 460 . 1 1 99 99 VAL C C 13 178.308 0.024 . 1 . . . . . 99 V C . 18470 1 461 . 1 1 99 99 VAL CA C 13 65.201 0.004 . 1 . . . . . 99 V CA . 18470 1 462 . 1 1 99 99 VAL CB C 13 31.144 0.000 . 1 . . . . . 99 V CB . 18470 1 463 . 1 1 99 99 VAL N N 15 118.708 0.022 . 1 . . . . . 99 V N . 18470 1 464 . 1 1 100 100 ILE H H 1 8.284 0.005 . 1 . . . . . 100 I HN . 18470 1 465 . 1 1 100 100 ILE C C 13 177.783 0.000 . 1 . . . . . 100 I C . 18470 1 466 . 1 1 100 100 ILE CA C 13 65.123 0.021 . 1 . . . . . 100 I CA . 18470 1 467 . 1 1 100 100 ILE CB C 13 36.725 0.000 . 1 . . . . . 100 I CB . 18470 1 468 . 1 1 100 100 ILE N N 15 122.083 0.017 . 1 . . . . . 100 I N . 18470 1 469 . 1 1 101 101 LYS H H 1 7.856 0.002 . 1 . . . . . 101 K HN . 18470 1 470 . 1 1 101 101 LYS C C 13 178.384 0.045 . 1 . . . . . 101 K C . 18470 1 471 . 1 1 101 101 LYS CA C 13 59.693 0.048 . 1 . . . . . 101 K CA . 18470 1 472 . 1 1 101 101 LYS CB C 13 31.701 0.000 . 1 . . . . . 101 K CB . 18470 1 473 . 1 1 101 101 LYS N N 15 117.859 0.023 . 1 . . . . . 101 K N . 18470 1 474 . 1 1 102 102 GLN H H 1 7.381 0.002 . 1 . . . . . 102 Q HN . 18470 1 475 . 1 1 102 102 GLN C C 13 177.363 0.021 . 1 . . . . . 102 Q C . 18470 1 476 . 1 1 102 102 GLN CA C 13 57.270 0.036 . 1 . . . . . 102 Q CA . 18470 1 477 . 1 1 102 102 GLN CB C 13 27.959 0.000 . 1 . . . . . 102 Q CB . 18470 1 478 . 1 1 102 102 GLN N N 15 115.858 0.018 . 1 . . . . . 102 Q N . 18470 1 479 . 1 1 103 103 PHE H H 1 7.935 0.003 . 1 . . . . . 103 F HN . 18470 1 480 . 1 1 103 103 PHE C C 13 175.953 0.010 . 1 . . . . . 103 F C . 18470 1 481 . 1 1 103 103 PHE CA C 13 58.850 0.032 . 1 . . . . . 103 F CA . 18470 1 482 . 1 1 103 103 PHE CB C 13 39.443 0.019 . 1 . . . . . 103 F CB . 18470 1 483 . 1 1 103 103 PHE N N 15 118.192 0.039 . 1 . . . . . 103 F N . 18470 1 484 . 1 1 104 104 ALA H H 1 7.824 0.005 . 1 . . . . . 104 A HN . 18470 1 485 . 1 1 104 104 ALA C C 13 175.792 0.004 . 1 . . . . . 104 A C . 18470 1 486 . 1 1 104 104 ALA CA C 13 51.914 0.062 . 1 . . . . . 104 A CA . 18470 1 487 . 1 1 104 104 ALA CB C 13 18.403 0.015 . 1 . . . . . 104 A CB . 18470 1 488 . 1 1 104 104 ALA N N 15 122.594 0.027 . 1 . . . . . 104 A N . 18470 1 489 . 1 1 105 105 LYS H H 1 7.351 0.001 . 1 . . . . . 105 K HN . 18470 1 490 . 1 1 105 105 LYS C C 13 181.051 0.000 . 1 . . . . . 105 K C . 18470 1 491 . 1 1 105 105 LYS CA C 13 57.984 0.000 . 1 . . . . . 105 K CA . 18470 1 492 . 1 1 105 105 LYS CB C 13 32.929 0.000 . 1 . . . . . 105 K CB . 18470 1 493 . 1 1 105 105 LYS N N 15 125.397 0.029 . 1 . . . . . 105 K N . 18470 1 stop_ save_